Package rosetta :: Package core :: Package chemical :: Module _core_chemical_
[hide private]
[frames] | no frames]

Module _core_chemical_

Classes [hide private]
  AA
////////////////////////////////////////////////////////////////////////...
  APolarHydrogenFilter
The filter responsible for all apolar hydrogens.
  APolarHydrogenFilterAP
  APolarHydrogenFilterCAP
  AcceptorAtomFilter
///////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////// The filter responsible for obtaining all acceptor atoms.
  AcceptorAtomFilterAP
  AcceptorAtomFilterCAP
  AddAtom
core/chemical/PatchOperation.hh:305
  AddAtomAP
  AddAtomAlias
//////////////////////////////////////////////////////////////////////////// A patch operation for adding an atom alias to a ResidueType.
  AddAtomAliasAP
  AddAtomAliasCAP
  AddAtomCAP
  AddBond
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// add a bond to ResidueType
  AddBondAP
  AddBondCAP
  AddBondType
//////////////////////////////////////////////////////////////////////////// A patch operation for adding a specific type of bond to a ResidueType.
  AddBondTypeAP
  AddBondTypeCAP
  AddChi
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// Add a chi angle to ResidueType.
  AddChiAP
  AddChiCAP
  AddChiRotamer
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// Add a rotamer sample to a chi angle of the ResidueType.
  AddChiRotamerAP
  AddChiRotamerCAP
  AddConnect
////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
  AddConnectAP
  AddConnectCAP
  AddProperty
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// add a property to ResidueType
  AddPropertyAP
  AddPropertyCAP
  AddProtonChi
core/chemical/PatchOperation.hh:197
  AddProtonChiAP
  AddProtonChiCAP
  Adduct
Description of optional single-atom residue adducts
  AdductAP
  AdductCAP
  AppendInterchangeabilityGroup_String
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// Append a string to the existing interchangeability_group string for a ResidueType
  AppendInterchangeabilityGroup_StringAP
  AppendInterchangeabilityGroup_StringCAP
  AppendMainchainAtom
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// add a mainchain atom after the last mainchain atom
  AppendMainchainAtomAP
  AppendMainchainAtomCAP
  AromaticAtomFilter
///////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////// The filter responsible for all aromatic atoms.
  AromaticAtomFilterAP
  AromaticAtomFilterCAP
  Atom
This class contains the "chemical" information for atoms.
  AtomAP
  AtomCAP
  AtomICoor
A basic class containing info of internal coordinates needed for building an atom within a ResidueType
  AtomICoorAP
  AtomICoorCAP
  AtomType
basic atom type name, element, certain properties and parameters
  AtomTypeAP
  AtomTypeCAP
  AtomTypeDatabaseIO
core/chemical/AtomTypeDatabaseIO.hh:29
  AtomTypeDatabaseIOAP
  AtomTypeDatabaseIOCAP
  AtomTypeSet
a set of AtomTypes a vector of pointers each of which points to an AtomType and the vector index is looked up by an atom_name string in a map
  AtomTypeSetAP
  AtomTypeSetCAP
  AutomorphismIterator
Enumerates the automorphisms of a residue, which are basically chemical symmetries that affect RMSD calculations.
  AutomorphismIteratorAP
  AutomorphismIteratorCAP
  Bond
basic chemical Bond name, element, certain properties and parameters from .params file
  BondAP
  BondAromaticity
Proper aromaticity implies participation in a 4n+2 electron ring system.
  BondCAP
  BondConjugability
As with the BCL, bond conjugability is more about the atom types on either end of the bond than about the bond itself.
  BondIsometry
core/chemical/Bond.fwd.hh:74
  BondName
core/chemical/Bond.fwd.hh:23
  BondOrder
core/chemical/Bond.fwd.hh:33
  BondRingness
core/chemical/Bond.fwd.hh:57
  CPParameter
Enumerators for the three Cremer-Pople "ring-puckering" parameters used to describe 4-, 5-, and 6-membered ring conformers
  ChemicalManager
a class managing different sets of atom_type_set and residue_type_set make it as a singleton class so that atom_type_set and residue_type_set are only input and initialized once.
  ChemicalManagerAP
  ChemicalManagerCAP
  DeleteAtom
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// delete an atom
  DeleteAtomAP
  DeleteAtomCAP
  DeleteMetalbindingAtom
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// Delete a metal binding atom Added by Andrew M.
  DeleteMetalbindingAtomAP
  DeleteMetalbindingAtomCAP
  DeleteProperty
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// delete a property from ResidueType Added by Andy M.
  DeletePropertyAP
  DeletePropertyCAP
  DeleteTerminalChi
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// Delete terminal chi angle Added by Andrew M.
  DeleteTerminalChiAP
  DeleteTerminalChiCAP
  ElectronConfiguration
///////////////////////////////////////////////////////////////////////////////////////////////////////////////// /////////////////////////////////////////////////////////////////////////////////////////////////////////////////
  ElectronConfigurationAP
  ElectronConfigurationCAP
  Element
///////////////////////////////////////////////////////////////////////////////////////////////////////////////// /////////////////////////////////////////////////////////////////////////////////////////////////////////////////
  ElementAP
  ElementCAP
  ElementSet
A set of Bcl Elements This class contains a vector of pointers each of which points to an Element and the vector index is looked up by an element_name string in a map.
  ElementSetAP
  ElementSetCAP
  HeavyAtomFilter
The filter responsible for obtaining all heavy atoms.
  HeavyAtomFilterAP
  HeavyAtomFilterCAP
  HeavyAtomWithHydrogensFilter
///////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////// The filter responsible for finding heavy atoms with hydrogens.
  HeavyAtomWithHydrogensFilterAP
  HeavyAtomWithHydrogensFilterCAP
  HeavyAtomWithPolarHydrogensFilter
///////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////// The filter responsible for obtaining all heavy atoms with polar hydrogens attached to them.
  HeavyAtomWithPolarHydrogensFilterAP
  HeavyAtomWithPolarHydrogensFilterCAP
  Hybridization
core/chemical/types.hh:33
  HydrogenAtomFilter
///////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////// The filter responsible for all hydrogens.
  HydrogenAtomFilterAP
  HydrogenAtomFilterCAP
  ICoorAtomID
Atom 's ID in internal coordinates in a ResidueType
  ICoorAtomIDAP
  ICoorAtomIDCAP
  IdealBondLengthSet
A set of Elements This class contains a vector of pointers each of which points to an Element and the vector index is looked up by an element_name string in a map.
  IdealBondLengthSetAP
  IdealBondLengthSetCAP
  MMAtomType
Basic MM atom type Simple class for holding the name and the LJ properties of a Charmm molecular mechanics atom type.
  MMAtomTypeAP
  MMAtomTypeCAP
  MMAtomTypeSet
A set of MMAtomTypes This class contains a vector of pointers each of which points to an MMAtomType and the vector index is looked up by an atom_name string in a map.
  MMAtomTypeSetAP
  MMAtomTypeSetCAP
  NCAARotLibPath
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// set the path to a rotamer library for an NCAA that is not in dunbrack
  NCAARotLibPathAP
  NCAARotLibPathCAP
  Orbital
basic chemical atom name, element, certain properties and parameters from .params file
  OrbitalAP
  OrbitalCAP
  Patch
///////////////////////////////////////////////////////////////////////////////////// A class patching basic ResidueType to create variant types, containing multiple PatchCase
  PatchAP
  PatchCAP
  PatchCase
A single case of a patch, eg proline Nterminus is a case of NtermProteinFull
  PatchCaseAP
  PatchCaseCAP
  PatchOperation
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// A single operation that needs to be applied in a residue patch
  PatchOperationAP
  PatchOperationCAP
  PolarHydrogenFilter
///////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////// The filter responsible for all polar hydrogens.
  PolarHydrogenFilterAP
  PolarHydrogenFilterCAP
  PrependMainchainAtom
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// add a mainchain atom before the first mainchain atom
  PrependMainchainAtomAP
  PrependMainchainAtomCAP
  RealFilter
////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////// /////// PREDICATES for FILTERED GRAPHS /////////////////// ///////////////////////////////////////////////////////// @default A filtered graph that doesn't contain fake/virtual atoms and fake/virtual bonds.
  RealFilterAP
  RealFilterCAP
  RedefineChi
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// Redefine a chi angle Added by Andy M.
  RedefineChiAP
  RedefineChiCAP
  ResConnID
The ResConnID could more properly be called the ResidueConnector.
  ResConnIDAP
  ResConnIDCAP
  ResidueConnection
A simple class marking atoms at inter-residue connections.
  ResidueConnectionAP
  ResidueConnectionCAP
  ResidueDatabaseIO
core/chemical/ResidueDatabaseIO.hh:33
  ResidueDatabaseIOAP
  ResidueDatabaseIOCAP
  ResidueLoader
core/chemical/ResidueLoader.hh:32
  ResidueLoaderAP
  ResidueLoaderCAP
  ResidueLoaderCreator
core/chemical/ResidueLoaderCreator.hh:25
  ResidueLoaderCreatorAP
  ResidueLoaderCreatorCAP
  ResidueLoaderOptions
core/chemical/ResidueLoaderOptions.hh:31
  ResidueLoaderOptionsAP
  ResidueLoaderOptionsCAP
  ResidueLoaderOptionsCreator
core/chemical/ResidueLoaderOptionsCreator.hh:28
  ResidueLoaderOptionsCreatorAP
  ResidueLoaderOptionsCreatorCAP
  ResidueProperties
This is a container class for the large assortment of properties associated with ResidueTypes.
  ResiduePropertiesAP
  ResiduePropertiesCAP
  ResidueProperty
Enumerators for all the properties that can be assigned to a ResidueType.
  ResidueSelector
///////////////////////////////////////////////////////////////////////////////////// A class picking out a subset of ResidueType by multiple criteria
  ResidueSelectorAP
  ResidueSelectorCAP
  ResidueSelectorSingle
///////////////////////////////////////////////////////////////////////////////////// A base class for defining a ResidueSelector by a single criterion
  ResidueSelectorSingleAP
  ResidueSelectorSingleCAP
  ResidueType
A class for defining a type of residue This class contains the "chemical" information for residues as well as the ideal xyz and internal coordinates for a residue (generated xyz coordinates are found in core/conformation/Residue.hh).
  ResidueTypeAP
  ResidueTypeCAP
  ResidueTypeKinWriter
core/chemical/ResidueTypeKinWriter.hh:36
  ResidueTypeKinWriterAP
  ResidueTypeKinWriterCAP
  ResidueTypeSet
A collection of ResidueType defined One thing that is not nailed down is whether a single ResidueSet can have ResidueType's with different AtomTypeSets.
  ResidueTypeSetAP
  ResidueTypeSetCAP
  RingConformer
A structure for storing information for specific, idealized ring conformers.
  RingConformerAP
  RingConformerCAP
  RingConformerManager
This class is a singleton and manages RingConformer data that should only be read from the database one time and shared among all RingConformerSets.
  RingConformerManagerAP
  RingConformerManagerCAP
  RingConformerSet
core/chemical/RingConformerSet.hh:46
  RingConformerSetAP
  RingConformerSetCAP
  Selector_AA
///////////////////////////////////////////////////////////////////////////////////// Does the residue belong to ANY of these AAs?
  Selector_AAAP
  Selector_AACAP
  Selector_CMDFLAG
///////////////////////////////////////////////////////////////////////////////////// Is a certain string in the command-line option -chemical:allow_patch present ? this selector does actually not depend on the residuetype it is queried for
  Selector_CMDFLAGAP
  Selector_CMDFLAGCAP
  Selector_MATCH_VARIANTS
///////////////////////////////////////////////////////////////////////////////////// Does the residue have ALL of the variant types and no more
  Selector_MATCH_VARIANTSAP
  Selector_MATCH_VARIANTSCAP
  Selector_NAME1
///////////////////////////////////////////////////////////////////////////////////// Does the residue belong to ANY of these one-letter codes?
  Selector_NAME1AP
  Selector_NAME1CAP
  Selector_NAME3
///////////////////////////////////////////////////////////////////////////////////// Does the residue have to ANY of these three-letter codes?
  Selector_NAME3AP
  Selector_NAME3CAP
  Selector_NO_VARIANTS
///////////////////////////////////////////////////////////////////////////////////// Does the residue have NO variant types?
  Selector_NO_VARIANTSAP
  Selector_NO_VARIANTSCAP
  Selector_PROPERTY
///////////////////////////////////////////////////////////////////////////////////// Does the residue have ANY of these properties?
  Selector_PROPERTYAP
  Selector_PROPERTYCAP
  Selector_UPPER_POSITION
///////////////////////////////////////////////////////////////////////////////////// Does the main chain of this residue follow from the given position label? By position, it is meant the single digit integer by which atoms are labeled to indicate their position.
  Selector_UPPER_POSITIONAP
  Selector_UPPER_POSITIONCAP
  Selector_VARIANT_TYPE
///////////////////////////////////////////////////////////////////////////////////// Does the residue have ANY of variant types?
  Selector_VARIANT_TYPEAP
  Selector_VARIANT_TYPECAP
  SetAtomType
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// set atom's chemical type
  SetAtomTypeAP
  SetAtomTypeCAP
  SetAtomicCharge
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// set an atom's charge
  SetAtomicChargeAP
  SetAtomicChargeCAP
  SetBackboneHeavyatom
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// set an atom as backbone heavy atom
  SetBackboneHeavyatomAP
  SetBackboneHeavyatomCAP
  SetFormalCharge
//////////////////////////////////////////////////////////////////////////// A patch operation for setting the formal charge of a ResidueType's atom.
  SetFormalChargeAP
  SetFormalChargeCAP
  SetICoor
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// set an atom's AtomICoord
  SetICoorAP
  SetICoorCAP
  SetIO_String
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// set atom's chemical type
  SetIO_StringAP
  SetIO_StringCAP
  SetInterchangeabilityGroup_String
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// set the interchangeability_group string for a ResidueType
  SetInterchangeabilityGroup_StringAP
  SetInterchangeabilityGroup_StringCAP
  SetMMAtomType
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// set atom's MM chemical type
  SetMMAtomTypeAP
  SetMMAtomTypeCAP
  SetNbrAtom
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// set the residue neighbor atom
  SetNbrAtomAP
  SetNbrAtomCAP
  SetNbrRadius
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// set the residue neighbor radius
  SetNbrRadiusAP
  SetNbrRadiusCAP
  SetOrientAtom
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// Set orient atom selection mode.
  SetOrientAtomAP
  SetOrientAtomCAP
  SetPolymerConnectAtom
//////////////////////////////////////////////////////////////////////////////////////////////////////////////////// set an atom as polymer connection
  SetPolymerConnectAtomAP
  SetPolymerConnectAtomCAP
  SingletonBase_T_core_chemical_ChemicalManager_T
SingletonBase is meant to serve as a base class for singleton classes in Rosetta handling the initialization of the singleton in a thread-safe way.
  SingletonBase_T_core_chemical_ChemicalManager_TAP
  SingletonBase_T_core_chemical_ChemicalManager_TCAP
  SingletonBase_T_core_chemical_RingConformerManager_T
SingletonBase is meant to serve as a base class for singleton classes in Rosetta handling the initialization of the singleton in a thread-safe way.
  SingletonBase_T_core_chemical_RingConformerManager_TAP
  SingletonBase_T_core_chemical_RingConformerManager_TCAP
  VariantType
Enumerators for all the ResidueType variants.
  __CPP_AddAtomAlias__
  __CPP_AddAtom__
  __CPP_AddBondType__
  __CPP_AddBond__
  __CPP_AddChiRotamer__
  __CPP_AddChi__
  __CPP_AddConnect__
  __CPP_AddProperty__
  __CPP_AddProtonChi__
  __CPP_AppendInterchangeabilityGroup_String__
  __CPP_AppendMainchainAtom__
  __CPP_DeleteAtom__
  __CPP_DeleteMetalbindingAtom__
  __CPP_DeleteProperty__
  __CPP_DeleteTerminalChi__
  __CPP_NCAARotLibPath__
  __CPP_PatchCase__
  __CPP_PatchOperation__
  __CPP_Patch__
  __CPP_PrependMainchainAtom__
  __CPP_RedefineChi__
  __CPP_ResidueLoaderCreator__
  __CPP_ResidueLoaderOptionsCreator__
  __CPP_ResidueLoaderOptions__
  __CPP_ResidueLoader__
  __CPP_ResidueProperties__
  __CPP_ResidueSelectorSingle__
  __CPP_RingConformerSet__
  __CPP_Selector_AA__
  __CPP_Selector_CMDFLAG__
  __CPP_Selector_MATCH_VARIANTS__
  __CPP_Selector_NAME1__
  __CPP_Selector_NAME3__
  __CPP_Selector_NO_VARIANTS__
  __CPP_Selector_PROPERTY__
  __CPP_Selector_UPPER_POSITION__
  __CPP_Selector_VARIANT_TYPE__
  __CPP_SetAtomType__
  __CPP_SetAtomicCharge__
  __CPP_SetBackboneHeavyatom__
  __CPP_SetFormalCharge__
  __CPP_SetICoor__
  __CPP_SetIO_String__
  __CPP_SetInterchangeabilityGroup_String__
  __CPP_SetMMAtomType__
  __CPP_SetNbrAtom__
  __CPP_SetNbrRadius__
  __CPP_SetOrientAtom__
  __CPP_SetPolymerConnectAtom__
Functions [hide private]
 
aa_from_name(...)
aa_from_name( (str)name) -> AA : /////////////////////////////////////////////////////// Give an AA string name, return its enum type.
 
aa_from_oneletter_code(...)
aa_from_oneletter_code( (str)onelettercode) -> AA : //////////////////////////////////////////////////////// give a 1 letter code and return the string name ////////////////////////////////////////////////////////
 
add_atom_type_set_parameters_from_command_line(...)
add_atom_type_set_parameters_from_command_line( (str)atom_type_set_tag, (AtomTypeSet)atom_type_set) -> None : Add additional parameter files not present in <atom-set-name>/extras.txt.
 
apply_adducts_to_residue(...)
apply_adducts_to_residue( (ResidueType)rsd, (vector1_bool)add_mask) -> ResidueType : Apply adducts to residue using a boolean mask
 
calculate_rigid_matrix(...)
calculate_rigid_matrix( (ResidueType)res, (vec1_vec1_Real)distances) -> None : Calculate the rigid matrix for neighbor atom finding Assume that distances has been initialized to some really large value, and is square
 
convert_residuetype_to_light_graph(...)
convert_residuetype_to_light_graph( (ResidueType)res) -> object : core/chemical/residue_support.hh:35
 
convert_to_BondName(...)
convert_to_BondName( (str)id) -> BondName : core/chemical/Bond.hh:33
 
create_bond_length(...)
create_bond_length( (object)atom1, (object)atom2, (BondName)bond_type) -> float : core/chemical/bond_support.hh:34
 
define_mainchain_atoms(...)
define_mainchain_atoms( (ResidueType)rsd) -> vector1_Size : If polymer, determine a list of main chain atoms by shortest path from LOWER to UPPER.
 
enlarge_h_lj_wdepth(...)
enlarge_h_lj_wdepth( (AtomTypeSet)atom_type_set) -> None : core/chemical/util.hh:73
 
error_check_requested_adducts(...)
error_check_requested_adducts( (map_string_int)add_map, (object)rsd_types) -> None : Make sure requested adducts exist in some residue
 
fill_ideal_xyz_from_icoor(...)
fill_ideal_xyz_from_icoor( (ResidueType)restype, (object)graph) -> None : core/chemical/icoor_support.hh:44
 
find_bonds_in_rings(...)
find_bonds_in_rings( (ResidueType)res) -> None : Determine which bonds are in rings, and set the BondRingness property of each
 
find_chi_bonds(...)
find_chi_bonds( (ResidueType)restype) -> object : Find which bonds are rotatatable (chi) bonds Returns a list of four vds representing the chi
 
find_nbr_dist(...)
find_nbr_dist( (ResidueType)res, (object)nbr_atom) -> float : Find the neighbor distance to the given neighbor atom.
 
fixup_patches(...)
fixup_patches( (str)string_in) -> str : Replaces the deprecated "_p:" linker connecting ResidueType base names with their patch names with ":".
 
formatted_icoord_tree(...)
formatted_icoord_tree( (ResidueType)restype) -> str : Return a string representing the internal coordinates tree of this ResidueType.
 
get_D_equivalent(...)
get_D_equivalent( (AA)aa) -> AA : /////////////////////////////////////////////////////// Given an enum type for a L-amino acid with a canonical side-chain, return the enum type for the corresponding D-amino acid (or aa_unk if the corresponding D-amino acid cannot be determined).
 
get_L_equivalent(...)
get_L_equivalent( (AA)aa) -> AA : /////////////////////////////////////////////////////// Given an enum type for a D-amino acid with a canonical side-chain, return the enum type for the corresponding L-amino acid (or aa_unk if the corresponding L-amino acid cannot be determined).
 
get_bond(...)
get_bond( (ResidueType)res, (object)source, (object)target) -> object : core/chemical/bond_support.hh:30
 
get_connecting_atoms(...)
get_connecting_atoms( (object)res, (object)edge) -> object : core/chemical/bond_support.hh:29
 
get_residue_path_distances(...)
get_residue_path_distances( (ResidueType)res) -> object : relies on class Graph to find all pairs shortest path information
 
get_rpp_charge(...)
get_rpp_charge( (str)type) -> float : Get charge for atom type based on Rosetta++ aaproperties_pack.cc values
 
has(...)
has( (object)graph, (object)ed) -> bool : Does a ResidueGraph have a given edge descriptor?
 
is_canonical_D_aa(...)
is_canonical_D_aa( (AA)aa) -> bool : /////////////////////////////////////////////////////// Give an enum type, return true if and only if it is a D-amino acid that is the mirror image of a canonical alpha-L-amino acid.
 
is_sp2_proton_chi(...)
is_sp2_proton_chi( (int)chi, (ResidueType)restype) -> bool : Is the given chi a proton chi with the proton attached to an atom attached to an non-sp3 atom? The use case is to see if the proton chi should flat or staggered with rotamers
 
modify_atom_properties_from_command_line(...)
modify_atom_properties_from_command_line( (str)atom_type_set_tag, (AtomTypeSet)atom_type_set) -> None : Modify atom_type properties from the command line.
 
name_from_aa(...)
name_from_aa( (AA)aa) -> str : //////////////////////////////////////////////////// give a enum type and return the string name ////////////////////////////////////////////////////
 
nonadduct_variants_match(...)
nonadduct_variants_match( (ResidueType)res1, (ResidueType)res2) -> bool : Similar to variants_match(), but allows different adduct-modified states.
 
oneletter_code_from_aa(...)
oneletter_code_from_aa( (AA)aa) -> str : //////////////////////////////////////////////////// give a enum type and return the string name ////////////////////////////////////////////////////
 
oneletter_code_specifies_aa(...)
oneletter_code_specifies_aa( (str)onelettercode) -> bool : core/chemical/AA.hh:194
 
parse_adduct_string(...)
parse_adduct_string( (object)add_vec) -> map_string_int : Convert input string to map of adducts->max usage
 
patch_operation_from_patch_file_line(...)
patch_operation_from_patch_file_line( (str)line) -> PatchOperation : Virtual constructor, returns 0 if no match
 
pretty_print_atomicoor(...)
pretty_print_atomicoor( (OStream)out, (AtomICoor)start, (ResidueType)rsd_type [, (int)indent=0]) -> None : core/chemical/AtomICoor.hh:385
 
print_chis(...)
print_chis( (OStream)out, (ResidueType)res) -> None : Utility to examine chi output.
 
read_conformers_from_database_file_for_ring_size(...)
read_conformers_from_database_file_for_ring_size( (str)filename, (int)ring_size) -> object : Return a list of ring conformers, read from a database file.
 
read_topology_file(...)
read_topology_file( (object)istream, (AtomTypeSetCAP)atom_types, (ElementSetCAP)elements, (MMAtomTypeSetCAP)mm_atom_types, (OrbitalTypeSetCAP)orbital_atom_types, (ResidueTypeSetCAP)rsd_type_set) -> ResidueType : core/chemical/residue_io.hh:57
 
rename_atoms(...)
rename_atoms( (ResidueType)res [, (bool)preserve=True]) -> None : Rename atoms in the residue type such that their names are unique.
 
reroot_restype(...)
reroot_restype( (ResidueType)restype, (object)graph, (object)root) -> None : core/chemical/icoor_support.hh:39
 
residue_selector_single_from_line(...)
residue_selector_single_from_line( (str)line) -> ResidueSelectorSingle : ///////////////////////////////////////////////////////////////////////////////////// create a singe ResidueSelector from an input line.
 
residue_type_all_patches_name(...)
residue_type_all_patches_name( (ResidueType)rsd_type) -> str : helper function, returns the name of all added patches
 
residue_type_base_name(...)
residue_type_base_name( (ResidueType)rsd_type) -> str : helper function, returns the base residue name prior to any patching
 
retype_is_aromatic(...)
retype_is_aromatic( (object)atom, (object)graph) -> bool : core/chemical/atomtype_support.hh:24
 
rosetta_recharge_fullatom(...)
rosetta_recharge_fullatom( (ResidueType)res) -> None : Apply molfile_to_params style partial charges to the ResidueType.
 
rosetta_retype_fullatom(...)
rosetta_retype_fullatom( (ResidueType)restype [, (bool)preserve=False]) -> None : Reassign Rosetta atom types based on the current fullatom heuristics.
ResidueTypeSetCAP :
rsd_set_from_cmd_line()
Return a constant access pointer to the ResidueTypeSet specified by the command-line options.
 
setup_atom_type_reassignments_from_commandline(...)
setup_atom_type_reassignments_from_commandline( (str)rsd_type_name, (str)rsd_type_set_name, (map_string_string)atom_type_reassignments) -> None : core/chemical/residue_io.hh:71
 
setup_icoor_reassignments_from_commandline(...)
setup_icoor_reassignments_from_commandline( (str)rsd_type_name, (str)rsd_type_set_name, (object)icoor_reassignments) -> None : core/chemical/residue_io.hh:79
 
turn_off_hbonds_to_ester_oxygens(...)
turn_off_hbonds_to_ester_oxygens( (AtomTypeSet)atom_type_set) -> None : core/chemical/util.hh:77
 
variants_match(...)
variants_match( (ResidueType)res1, (ResidueType)res2) -> bool : Are these two residues patched in exactly the same way?
 
variants_match_with_exceptions(...)
variants_match_with_exceptions( (ResidueType)res1, (ResidueType)res2, (object)list_of_variants_to_ignore) -> bool : Are these two residues patched in exactly the same way, ignoring any VariantTypes in the list of exceptions?
 
write_topology_file(...)
write_topology_file( (ResidueType)rsd [, (str)filename='']) -> None : writes a .params file from a given ResidueType object
Variables [hide private]
  ACETYLAMINO_SUGAR = rosetta.core.chemical._core_chemical_.Resi...
  ACETYLATED_NTERMINUS = rosetta.core.chemical._core_chemical_.R...
  ACETYLATED_NTERMINUS_VARIANT = rosetta.core.chemical._core_che...
  ACETYLATION = rosetta.core.chemical._core_chemical_.VariantTyp...
  ACETYL_SUGAR = rosetta.core.chemical._core_chemical_.ResiduePr...
  ADDUCT = rosetta.core.chemical._core_chemical_.ResidueProperty...
  ADDUCT_VARIANT = rosetta.core.chemical._core_chemical_.Variant...
  ALDONIC_ACID = rosetta.core.chemical._core_chemical_.ResiduePr...
  ALDONIC_ACID_VARIANT = rosetta.core.chemical._core_chemical_.V...
  ALDOSE = rosetta.core.chemical._core_chemical_.ResidueProperty...
  ALPHA_AA = rosetta.core.chemical._core_chemical_.ResidueProper...
  ALPHA_SUGAR = rosetta.core.chemical._core_chemical_.ResiduePro...
  ALTERNATIVE_PROTONATION = rosetta.core.chemical._core_chemical...
  AMINO_SUGAR = rosetta.core.chemical._core_chemical_.ResiduePro...
  AROMATIC = rosetta.core.chemical._core_chemical_.ResidueProper...
  AromaticBond = rosetta.core.chemical._core_chemical_.BondName....
  BETA_AA = rosetta.core.chemical._core_chemical_.ResiduePropert...
  BETA_SUGAR = rosetta.core.chemical._core_chemical_.ResidueProp...
  BRANCH_LOWER_TERMINUS = rosetta.core.chemical._core_chemical_....
  BRANCH_LOWER_TERMINUS_VARIANT = rosetta.core.chemical._core_ch...
  BRANCH_POINT = rosetta.core.chemical._core_chemical_.ResiduePr...
  BULGE = rosetta.core.chemical._core_chemical_.VariantType.BULGE
  BondInRing = rosetta.core.chemical._core_chemical_.BondRingnes...
  BondNotInRing = rosetta.core.chemical._core_chemical_.BondRing...
  C1_ACETYLAMINO_SUGAR = rosetta.core.chemical._core_chemical_.V...
  C1_AMINO_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C1_BRANCH_POINT = rosetta.core.chemical._core_chemical_.Varian...
  C1_DEOXY_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C1_MODIFIED = rosetta.core.chemical._core_chemical_.ResiduePro...
  C1_PHOSPHATE = rosetta.core.chemical._core_chemical_.VariantTy...
  C2_ACETYLAMINO_SUGAR = rosetta.core.chemical._core_chemical_.V...
  C2_AMINO_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C2_BRANCH_POINT = rosetta.core.chemical._core_chemical_.Varian...
  C2_DEOXY_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C2_KETOALDONIC_ACID = rosetta.core.chemical._core_chemical_.Va...
  C2_MODIFIED = rosetta.core.chemical._core_chemical_.ResiduePro...
  C2_PHOSPHATE = rosetta.core.chemical._core_chemical_.VariantTy...
  C3_ACETYLAMINO_SUGAR = rosetta.core.chemical._core_chemical_.V...
  C3_AMINO_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C3_BRANCH_POINT = rosetta.core.chemical._core_chemical_.Varian...
  C3_DEOXY_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C3_KETOALDONIC_ACID = rosetta.core.chemical._core_chemical_.Va...
  C3_MODIFIED = rosetta.core.chemical._core_chemical_.ResiduePro...
  C3_PHOSPHATE = rosetta.core.chemical._core_chemical_.VariantTy...
  C4_ACETYLAMINO_SUGAR = rosetta.core.chemical._core_chemical_.V...
  C4_AMINO_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C4_BRANCH_POINT = rosetta.core.chemical._core_chemical_.Varian...
  C4_DEOXY_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C4_KETOALDONIC_ACID = rosetta.core.chemical._core_chemical_.Va...
  C4_MODIFIED = rosetta.core.chemical._core_chemical_.ResiduePro...
  C4_PHOSPHATE = rosetta.core.chemical._core_chemical_.VariantTy...
  C5_ACETYLAMINO_SUGAR = rosetta.core.chemical._core_chemical_.V...
  C5_AMINO_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C5_BRANCH_POINT = rosetta.core.chemical._core_chemical_.Varian...
  C5_DEOXY_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C5_KETOALDONIC_ACID = rosetta.core.chemical._core_chemical_.Va...
  C5_MODIFIED = rosetta.core.chemical._core_chemical_.ResiduePro...
  C5_PHOSPHATE = rosetta.core.chemical._core_chemical_.VariantTy...
  C6_ACETYLAMINO_SUGAR = rosetta.core.chemical._core_chemical_.V...
  C6_AMINO_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C6_BRANCH_POINT = rosetta.core.chemical._core_chemical_.Varian...
  C6_DEOXY_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C6_KETOALDONIC_ACID = rosetta.core.chemical._core_chemical_.Va...
  C6_MODIFIED = rosetta.core.chemical._core_chemical_.ResiduePro...
  C6_PHOSPHATE = rosetta.core.chemical._core_chemical_.VariantTy...
  C7_ACETYLAMINO_SUGAR = rosetta.core.chemical._core_chemical_.V...
  C7_AMINO_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C7_BRANCH_POINT = rosetta.core.chemical._core_chemical_.Varian...
  C7_DEOXY_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C7_KETOALDONIC_ACID = rosetta.core.chemical._core_chemical_.Va...
  C7_MODIFIED = rosetta.core.chemical._core_chemical_.ResiduePro...
  C7_PHOSPHATE = rosetta.core.chemical._core_chemical_.VariantTy...
  C8_ACETYLAMINO_SUGAR = rosetta.core.chemical._core_chemical_.V...
  C8_AMINO_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C8_BRANCH_POINT = rosetta.core.chemical._core_chemical_.Varian...
  C8_DEOXY_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C8_KETOALDONIC_ACID = rosetta.core.chemical._core_chemical_.Va...
  C8_MODIFIED = rosetta.core.chemical._core_chemical_.ResiduePro...
  C8_PHOSPHATE = rosetta.core.chemical._core_chemical_.VariantTy...
  C9_ACETYLAMINO_SUGAR = rosetta.core.chemical._core_chemical_.V...
  C9_AMINO_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C9_BRANCH_POINT = rosetta.core.chemical._core_chemical_.Varian...
  C9_DEOXY_SUGAR = rosetta.core.chemical._core_chemical_.Variant...
  C9_MODIFIED = rosetta.core.chemical._core_chemical_.ResiduePro...
  C9_PHOSPHATE = rosetta.core.chemical._core_chemical_.VariantTy...
  CARBOHYDRATE = rosetta.core.chemical._core_chemical_.ResiduePr...
  CARBOXYLATION = rosetta.core.chemical._core_chemical_.VariantT...
  CENTROID_HA = rosetta.core.chemical._core_chemical_.VariantTyp...
  CHARGED = rosetta.core.chemical._core_chemical_.ResiduePropert...
  COARSE = rosetta.core.chemical._core_chemical_.ResidueProperty...
  CTERM_CONNECT = rosetta.core.chemical._core_chemical_.VariantT...
  CUTPOINT_LOWER = rosetta.core.chemical._core_chemical_.Variant...
  CUTPOINT_UPPER = rosetta.core.chemical._core_chemical_.Variant...
  CYCLIC = rosetta.core.chemical._core_chemical_.ResidueProperty...
  C_METHYLAMIDATION = rosetta.core.chemical._core_chemical_.Vari...
  ConjugableBond = rosetta.core.chemical._core_chemical_.BondCon...
  DEOXY_SUGAR = rosetta.core.chemical._core_chemical_.ResiduePro...
  DEPROTONATED = rosetta.core.chemical._core_chemical_.VariantTy...
  DIIODINATION = rosetta.core.chemical._core_chemical_.VariantTy...
  DIMETHYLATION = rosetta.core.chemical._core_chemical_.VariantT...
  DISULFIDE = rosetta.core.chemical._core_chemical_.VariantType....
  DISULFIDE_BONDED = rosetta.core.chemical._core_chemical_.Resid...
  DNA = rosetta.core.chemical._core_chemical_.ResidueProperty.DNA
  D_AA = rosetta.core.chemical._core_chemical_.ResidueProperty.D_AA
  D_SUGAR = rosetta.core.chemical._core_chemical_.ResiduePropert...
  DoubleBond = rosetta.core.chemical._core_chemical_.BondName.Do...
  DoubleBondOrder = rosetta.core.chemical._core_chemical_.BondOr...
  EIsometry = rosetta.core.chemical._core_chemical_.BondIsometry...
  FIRST_PROPERTY = rosetta.core.chemical._core_chemical_.Residue...
  FIRST_VARIANT = rosetta.core.chemical._core_chemical_.VariantT...
  FIVE_PRIME_END_OH = rosetta.core.chemical._core_chemical_.Vari...
  FIVE_PRIME_END_PHOSPHATE = rosetta.core.chemical._core_chemica...
  FIVE_PRIME_PACKABLE_PHOSPHATE = rosetta.core.chemical._core_ch...
  FIVE_PRIME_PHOSPHATE = rosetta.core.chemical._core_chemical_.V...
  FORMS_DISULFIDE_BOND = rosetta.core.chemical._core_chemical_.R...
  FURANOSE = rosetta.core.chemical._core_chemical_.ResidueProper...
  GAMMA_AA = rosetta.core.chemical._core_chemical_.ResidueProper...
  GLYCOSIDE = rosetta.core.chemical._core_chemical_.ResiduePrope...
  HBS_POST = rosetta.core.chemical._core_chemical_.VariantType.H...
  HBS_PRE = rosetta.core.chemical._core_chemical_.VariantType.HB...
  HYBRID_MAX = rosetta.core.chemical._core_chemical_.Hybridizati...
  HYDROXYLATION = rosetta.core.chemical._core_chemical_.VariantT...
  HYDROXYLATION1 = rosetta.core.chemical._core_chemical_.Variant...
  HYDROXYLATION2 = rosetta.core.chemical._core_chemical_.Variant...
  IsAromaticBond = rosetta.core.chemical._core_chemical_.BondAro...
  KETOSE = rosetta.core.chemical._core_chemical_.ResidueProperty...
  LIGAND = rosetta.core.chemical._core_chemical_.ResidueProperty...
  LIPID = rosetta.core.chemical._core_chemical_.ResidueProperty....
  LOWERTERM_TRUNC = rosetta.core.chemical._core_chemical_.Residu...
  LOWERTERM_TRUNC_VARIANT = rosetta.core.chemical._core_chemical...
  LOWER_TERMINUS = rosetta.core.chemical._core_chemical_.Residue...
  LOWER_TERMINUS_VARIANT = rosetta.core.chemical._core_chemical_...
  L_AA = rosetta.core.chemical._core_chemical_.ResidueProperty.L_AA
  L_SUGAR = rosetta.core.chemical._core_chemical_.ResiduePropert...
  MEMBRANE = rosetta.core.chemical._core_chemical_.ResidueProper...
  METAL = rosetta.core.chemical._core_chemical_.ResidueProperty....
  METALBINDING = rosetta.core.chemical._core_chemical_.ResiduePr...
  METHYLATED_CTERMINUS = rosetta.core.chemical._core_chemical_.R...
  METHYLATED_CTERMINUS_VARIANT = rosetta.core.chemical._core_che...
  METHYLATED_NTERM_VARIANT = rosetta.core.chemical._core_chemica...
  METHYLATION = rosetta.core.chemical._core_chemical_.VariantTyp...
  METHYL_GLYCOSIDE = rosetta.core.chemical._core_chemical_.Varia...
  NE2_CONNECT = rosetta.core.chemical._core_chemical_.VariantTyp...
  NTERM_CONNECT = rosetta.core.chemical._core_chemical_.VariantT...
  N_ACETYLATION = rosetta.core.chemical._core_chemical_.VariantT...
  N_PROPERTIES = rosetta.core.chemical._core_chemical_.ResiduePr...
  N_VARIANTS = rosetta.core.chemical._core_chemical_.VariantType...
  NoBondIsometry = rosetta.core.chemical._core_chemical_.BondIso...
  NonaromaticBond = rosetta.core.chemical._core_chemical_.BondAr...
  NotConjugableBond = rosetta.core.chemical._core_chemical_.Bond...
  OOP_POST = rosetta.core.chemical._core_chemical_.VariantType.O...
  OOP_PRE = rosetta.core.chemical._core_chemical_.VariantType.OO...
  OXETOSE = rosetta.core.chemical._core_chemical_.ResiduePropert...
  OXIROSE = rosetta.core.chemical._core_chemical_.ResiduePropert...
  OrbitalBond = rosetta.core.chemical._core_chemical_.BondName.O...
  OrbitalBondOrder = rosetta.core.chemical._core_chemical_.BondO...
  PEPTOID = rosetta.core.chemical._core_chemical_.ResiduePropert...
  PHI = rosetta.core.chemical._core_chemical_.CPParameter.PHI
  PHOSPHATE = rosetta.core.chemical._core_chemical_.ResiduePrope...
  PHOSPHONATE = rosetta.core.chemical._core_chemical_.ResiduePro...
  PHOSPHONATE_UPPER = rosetta.core.chemical._core_chemical_.Resi...
  PHOSPHONATE_UPPER_VARIANT = rosetta.core.chemical._core_chemic...
  PHOSPHORYLATION = rosetta.core.chemical._core_chemical_.Varian...
  POLAR = rosetta.core.chemical._core_chemical_.ResidueProperty....
  POLYMER = rosetta.core.chemical._core_chemical_.ResiduePropert...
  PROTEIN = rosetta.core.chemical._core_chemical_.ResiduePropert...
  PROTONATED = rosetta.core.chemical._core_chemical_.VariantType...
  PROTONATED_H1_ADENOSINE = rosetta.core.chemical._core_chemical...
  PYRANOSE = rosetta.core.chemical._core_chemical_.ResidueProper...
  PseudoBondOrder = rosetta.core.chemical._core_chemical_.BondOr...
  REPLONLY = rosetta.core.chemical._core_chemical_.VariantType.R...
  RING_HYBRID = rosetta.core.chemical._core_chemical_.Hybridizat...
  RNA = rosetta.core.chemical._core_chemical_.ResidueProperty.RNA
  SC_BRANCH_POINT = rosetta.core.chemical._core_chemical_.Varian...
  SC_FRAGMENT = rosetta.core.chemical._core_chemical_.VariantTyp...
  SC_ORBITALS = rosetta.core.chemical._core_chemical_.ResiduePro...
  SEPTANOSE = rosetta.core.chemical._core_chemical_.ResiduePrope...
  SG_CONNECT = rosetta.core.chemical._core_chemical_.VariantType...
  SHOVE_BB = rosetta.core.chemical._core_chemical_.VariantType.S...
  SIALIC_ACID = rosetta.core.chemical._core_chemical_.ResiduePro...
  SIDECHAIN_CONJUGATION = rosetta.core.chemical._core_chemical_....
  SP2_HYBRID = rosetta.core.chemical._core_chemical_.Hybridizati...
  SP3_HYBRID = rosetta.core.chemical._core_chemical_.Hybridizati...
  SPECIAL_ROT = rosetta.core.chemical._core_chemical_.VariantTyp...
  SRI = rosetta.core.chemical._core_chemical_.ResidueProperty.SRI
  SULFATION = rosetta.core.chemical._core_chemical_.VariantType....
  SURFACE = rosetta.core.chemical._core_chemical_.ResiduePropert...
  SingleBond = rosetta.core.chemical._core_chemical_.BondName.Si...
  SingleBondOrder = rosetta.core.chemical._core_chemical_.BondOr...
  TAUTOMER = rosetta.core.chemical._core_chemical_.ResidueProper...
  THETA = rosetta.core.chemical._core_chemical_.CPParameter.THETA
  THREE_PRIME_END_OH = rosetta.core.chemical._core_chemical_.Var...
  THREE_PRIME_PACKABLE_PHOSPHATE = rosetta.core.chemical._core_c...
  THREE_PRIME_PHOSPHATE = rosetta.core.chemical._core_chemical_....
  TRIAZOLEMER = rosetta.core.chemical._core_chemical_.ResiduePro...
  TRIMETHYLATION = rosetta.core.chemical._core_chemical_.Variant...
  TripleBond = rosetta.core.chemical._core_chemical_.BondName.Tr...
  TripleBondOrder = rosetta.core.chemical._core_chemical_.BondOr...
  UNKNOWN_HYBRID = rosetta.core.chemical._core_chemical_.Hybridi...
  UPPERTERM_TRUNC = rosetta.core.chemical._core_chemical_.Residu...
  UPPERTERM_TRUNC_VARIANT = rosetta.core.chemical._core_chemical...
  UPPER_TERMINUS = rosetta.core.chemical._core_chemical_.Residue...
  UPPER_TERMINUS_VARIANT = rosetta.core.chemical._core_chemical_...
  URONIC_ACID = rosetta.core.chemical._core_chemical_.ResiduePro...
  URONIC_ACID_VARIANT = rosetta.core.chemical._core_chemical_.Va...
  UnknownAromaticity = rosetta.core.chemical._core_chemical_.Bon...
  UnknownBond = rosetta.core.chemical._core_chemical_.BondName.U...
  UnknownBondOrder = rosetta.core.chemical._core_chemical_.BondO...
  UnknownConjugability = rosetta.core.chemical._core_chemical_.B...
  UnknownIsometry = rosetta.core.chemical._core_chemical_.BondIs...
  UnknownRingness = rosetta.core.chemical._core_chemical_.BondRi...
  VIRTUAL_BACKBONE_EXCEPT_C1PRIME = rosetta.core.chemical._core_...
  VIRTUAL_BASE = rosetta.core.chemical._core_chemical_.VariantTy...
  VIRTUAL_BASE_HEAVY_ATOM = rosetta.core.chemical._core_chemical...
  VIRTUAL_BB = rosetta.core.chemical._core_chemical_.VariantType...
  VIRTUAL_DNA_PHOSPHATE = rosetta.core.chemical._core_chemical_....
  VIRTUAL_NTERM = rosetta.core.chemical._core_chemical_.VariantT...
  VIRTUAL_O2PRIME_HYDROGEN = rosetta.core.chemical._core_chemica...
  VIRTUAL_PHOSPHATE = rosetta.core.chemical._core_chemical_.Vari...
  VIRTUAL_RESIDUE = rosetta.core.chemical._core_chemical_.Residu...
  VIRTUAL_RESIDUE_VARIANT = rosetta.core.chemical._core_chemical...
  VIRTUAL_RIBOSE = rosetta.core.chemical._core_chemical_.Variant...
  VIRTUAL_RNA_RESIDUE = rosetta.core.chemical._core_chemical_.Va...
  VIRTUAL_RNA_RESIDUE_EXCLUDE_PHOSPHATE = rosetta.core.chemical....
  VIRTUAL_SIDE_CHAIN = rosetta.core.chemical._core_chemical_.Var...
  WATER = rosetta.core.chemical._core_chemical_.ResidueProperty....
  ZIsometry = rosetta.core.chemical._core_chemical_.BondIsometry...
  ZN_CONNECT = rosetta.core.chemical._core_chemical_.VariantType...
  __package__ = None
  aa_ala = rosetta.core.chemical._core_chemical_.AA.aa_ala
  aa_arg = rosetta.core.chemical._core_chemical_.AA.aa_arg
  aa_asn = rosetta.core.chemical._core_chemical_.AA.aa_asn
  aa_asp = rosetta.core.chemical._core_chemical_.AA.aa_asp
  aa_b3a = rosetta.core.chemical._core_chemical_.AA.aa_b3a
  aa_b3c = rosetta.core.chemical._core_chemical_.AA.aa_b3c
  aa_b3cisACHC = rosetta.core.chemical._core_chemical_.AA.aa_b3c...
  aa_b3cisACPC = rosetta.core.chemical._core_chemical_.AA.aa_b3c...
  aa_b3cisACPrC = rosetta.core.chemical._core_chemical_.AA.aa_b3...
  aa_b3d = rosetta.core.chemical._core_chemical_.AA.aa_b3d
  aa_b3e = rosetta.core.chemical._core_chemical_.AA.aa_b3e
  aa_b3f = rosetta.core.chemical._core_chemical_.AA.aa_b3f
  aa_b3g = rosetta.core.chemical._core_chemical_.AA.aa_b3g
  aa_b3h = rosetta.core.chemical._core_chemical_.AA.aa_b3h
  aa_b3i = rosetta.core.chemical._core_chemical_.AA.aa_b3i
  aa_b3k = rosetta.core.chemical._core_chemical_.AA.aa_b3k
  aa_b3l = rosetta.core.chemical._core_chemical_.AA.aa_b3l
  aa_b3m = rosetta.core.chemical._core_chemical_.AA.aa_b3m
  aa_b3n = rosetta.core.chemical._core_chemical_.AA.aa_b3n
  aa_b3p = rosetta.core.chemical._core_chemical_.AA.aa_b3p
  aa_b3q = rosetta.core.chemical._core_chemical_.AA.aa_b3q
  aa_b3r = rosetta.core.chemical._core_chemical_.AA.aa_b3r
  aa_b3s = rosetta.core.chemical._core_chemical_.AA.aa_b3s
  aa_b3t = rosetta.core.chemical._core_chemical_.AA.aa_b3t
  aa_b3v = rosetta.core.chemical._core_chemical_.AA.aa_b3v
  aa_b3w = rosetta.core.chemical._core_chemical_.AA.aa_b3w
  aa_b3y = rosetta.core.chemical._core_chemical_.AA.aa_b3y
  aa_cys = rosetta.core.chemical._core_chemical_.AA.aa_cys
  aa_dal = rosetta.core.chemical._core_chemical_.AA.aa_dal
  aa_dan = rosetta.core.chemical._core_chemical_.AA.aa_dan
  aa_dar = rosetta.core.chemical._core_chemical_.AA.aa_dar
  aa_das = rosetta.core.chemical._core_chemical_.AA.aa_das
  aa_dcs = rosetta.core.chemical._core_chemical_.AA.aa_dcs
  aa_dgn = rosetta.core.chemical._core_chemical_.AA.aa_dgn
  aa_dgu = rosetta.core.chemical._core_chemical_.AA.aa_dgu
  aa_dhi = rosetta.core.chemical._core_chemical_.AA.aa_dhi
  aa_dil = rosetta.core.chemical._core_chemical_.AA.aa_dil
  aa_dle = rosetta.core.chemical._core_chemical_.AA.aa_dle
  aa_dly = rosetta.core.chemical._core_chemical_.AA.aa_dly
  aa_dme = rosetta.core.chemical._core_chemical_.AA.aa_dme
  aa_dph = rosetta.core.chemical._core_chemical_.AA.aa_dph
  aa_dpr = rosetta.core.chemical._core_chemical_.AA.aa_dpr
  aa_dse = rosetta.core.chemical._core_chemical_.AA.aa_dse
  aa_dth = rosetta.core.chemical._core_chemical_.AA.aa_dth
  aa_dtr = rosetta.core.chemical._core_chemical_.AA.aa_dtr
  aa_dty = rosetta.core.chemical._core_chemical_.AA.aa_dty
  aa_dva = rosetta.core.chemical._core_chemical_.AA.aa_dva
  aa_gln = rosetta.core.chemical._core_chemical_.AA.aa_gln
  aa_glu = rosetta.core.chemical._core_chemical_.AA.aa_glu
  aa_gly = rosetta.core.chemical._core_chemical_.AA.aa_gly
  aa_h2o = rosetta.core.chemical._core_chemical_.AA.aa_h2o
  aa_his = rosetta.core.chemical._core_chemical_.AA.aa_his
  aa_ile = rosetta.core.chemical._core_chemical_.AA.aa_ile
  aa_leu = rosetta.core.chemical._core_chemical_.AA.aa_leu
  aa_lys = rosetta.core.chemical._core_chemical_.AA.aa_lys
  aa_met = rosetta.core.chemical._core_chemical_.AA.aa_met
  aa_phe = rosetta.core.chemical._core_chemical_.AA.aa_phe
  aa_pro = rosetta.core.chemical._core_chemical_.AA.aa_pro
  aa_ser = rosetta.core.chemical._core_chemical_.AA.aa_ser
  aa_thr = rosetta.core.chemical._core_chemical_.AA.aa_thr
  aa_trp = rosetta.core.chemical._core_chemical_.AA.aa_trp
  aa_tyr = rosetta.core.chemical._core_chemical_.AA.aa_tyr
  aa_unk = rosetta.core.chemical._core_chemical_.AA.aa_unk
  aa_unp = rosetta.core.chemical._core_chemical_.AA.aa_unp
  aa_val = rosetta.core.chemical._core_chemical_.AA.aa_val
  aa_vrt = rosetta.core.chemical._core_chemical_.AA.aa_vrt
  first_DNA_aa = rosetta.core.chemical._core_chemical_.AA.first_...
  first_D_aa = rosetta.core.chemical._core_chemical_.AA.first_D_aa
  first_beta3_aa = rosetta.core.chemical._core_chemical_.AA.firs...
  last_DNA_aa = rosetta.core.chemical._core_chemical_.AA.last_DN...
  last_D_aa = rosetta.core.chemical._core_chemical_.AA.last_D_aa
  last_beta3_aa = rosetta.core.chemical._core_chemical_.AA.last_...
  na_ade = rosetta.core.chemical._core_chemical_.AA.na_ade
  na_cyt = rosetta.core.chemical._core_chemical_.AA.na_cyt
  na_gua = rosetta.core.chemical._core_chemical_.AA.na_gua
  na_rad = rosetta.core.chemical._core_chemical_.AA.na_rad
  na_rcy = rosetta.core.chemical._core_chemical_.AA.na_rcy
  na_rgu = rosetta.core.chemical._core_chemical_.AA.na_rgu
  na_thy = rosetta.core.chemical._core_chemical_.AA.na_thy
  na_ura = rosetta.core.chemical._core_chemical_.AA.na_ura
  num_aa_types = rosetta.core.chemical._core_chemical_.AA.num_aa...
  num_canonical_aas = rosetta.core.chemical._core_chemical_.AA.n...
  q = rosetta.core.chemical._core_chemical_.CPParameter.q
Function Details [hide private]

aa_from_name(...)

 

aa_from_name( (str)name) -> AA :
    ///////////////////////////////////////////////////////
     Give an AA string name, return its enum type.
    ///////////////////////////////////////////////////////
    

    C++ signature :
        core::chemical::AA aa_from_name(std::string)

aa_from_oneletter_code(...)

 

aa_from_oneletter_code( (str)onelettercode) -> AA :
    ////////////////////////////////////////////////////////
     give a 1 letter code and return the string name
    ////////////////////////////////////////////////////////
    

    C++ signature :
        core::chemical::AA aa_from_oneletter_code(char)

add_atom_type_set_parameters_from_command_line(...)

 

add_atom_type_set_parameters_from_command_line( (str)atom_type_set_tag, (AtomTypeSet)atom_type_set) -> None :
    Add additional parameter files not present in <atom-set-name>/extras.txt.
    

    C++ signature :
        void add_atom_type_set_parameters_from_command_line(std::string,core::chemical::AtomTypeSet {lvalue})

apply_adducts_to_residue(...)

 

apply_adducts_to_residue( (ResidueType)rsd, (vector1_bool)add_mask) -> ResidueType :
    Apply adducts to residue using a boolean mask
    

    C++ signature :
        boost::shared_ptr<core::chemical::ResidueType> apply_adducts_to_residue(core::chemical::ResidueType,utility::vector1<bool, std::allocator<bool> > {lvalue})

calculate_rigid_matrix(...)

 

calculate_rigid_matrix( (ResidueType)res, (vec1_vec1_Real)distances) -> None :
    Calculate the rigid matrix for neighbor atom finding
    Assume that distances has been initialized to some really large value, and is square
    

    C++ signature :
        void calculate_rigid_matrix(core::chemical::ResidueType,utility::vector1<utility::vector1<double, std::allocator<double> >, std::allocator<utility::vector1<double, std::allocator<double> > > > {lvalue})

convert_residuetype_to_light_graph(...)

 

convert_residuetype_to_light_graph( (ResidueType)res) -> object :
    core/chemical/residue_support.hh:35

    C++ signature :
        boost::adjacency_list<boost::vecS, boost::vecS, boost::undirectedS, boost::property<boost::vertex_name_t, void*, boost::no_property>, boost::property<boost::edge_name_t, boost::detail::edge_desc_impl<boost::undirected_tag, void*>, boost::no_property>, boost::no_property, boost::listS> convert_residuetype_to_light_graph(core::chemical::ResidueType)

convert_to_BondName(...)

 

convert_to_BondName( (str)id) -> BondName :
    core/chemical/Bond.hh:33

    C++ signature :
        core::chemical::BondName convert_to_BondName(std::string)

create_bond_length(...)

 

create_bond_length( (object)atom1, (object)atom2, (BondName)bond_type) -> float :
    core/chemical/bond_support.hh:34

    C++ signature :
        double create_bond_length(core::chemical::gasteiger::GasteigerAtomTypeData,core::chemical::gasteiger::GasteigerAtomTypeData,core::chemical::BondName)

define_mainchain_atoms(...)

 

define_mainchain_atoms( (ResidueType)rsd) -> vector1_Size :
    If polymer, determine a list of main chain atoms by shortest path from LOWER to UPPER.
    

    C++ signature :
        utility::vector1<unsigned long, std::allocator<unsigned long> > define_mainchain_atoms(boost::shared_ptr<core::chemical::ResidueType>)

enlarge_h_lj_wdepth(...)

 

enlarge_h_lj_wdepth( (AtomTypeSet)atom_type_set) -> None :
    core/chemical/util.hh:73

    C++ signature :
        void enlarge_h_lj_wdepth(core::chemical::AtomTypeSet {lvalue})

enlarge_h_lj_wdepth( (vector1_Real)lj_wdepth, (AtomTypeSet)atom_type_set) -> None :
    core/chemical/util.hh:70

    C++ signature :
        void enlarge_h_lj_wdepth(utility::vector1<double, std::allocator<double> > {lvalue},core::chemical::AtomTypeSet)

error_check_requested_adducts(...)

 

error_check_requested_adducts( (map_string_int)add_map, (object)rsd_types) -> None :
    Make sure requested adducts exist in some residue
    

    C++ signature :
        void error_check_requested_adducts(std::map<std::string, int, std::less<std::string>, std::allocator<std::pair<std::string const, int> > >,utility::vector1<boost::shared_ptr<core::chemical::ResidueType const>, std::allocator<boost::shared_ptr<core::chemical::ResidueType const> > >)

fill_ideal_xyz_from_icoor(...)

 

fill_ideal_xyz_from_icoor( (ResidueType)restype, (object)graph) -> None :
    core/chemical/icoor_support.hh:44

    C++ signature :
        void fill_ideal_xyz_from_icoor(core::chemical::ResidueType {lvalue},boost::undirected_graph<core::chemical::Atom, core::chemical::Bond, boost::no_property>)

find_bonds_in_rings(...)

 

find_bonds_in_rings( (ResidueType)res) -> None :
    Determine which bonds are in rings, and set the BondRingness property of each
    

    C++ signature :
        void find_bonds_in_rings(core::chemical::ResidueType {lvalue})

find_chi_bonds(...)

 

find_chi_bonds( (ResidueType)restype) -> object :
    Find which bonds are rotatatable (chi) bonds
    Returns a list of four vds representing the chi
    

    C++ signature :
        utility::vector1<utility::vector1<void*, std::allocator<void*> >, std::allocator<utility::vector1<void*, std::allocator<void*> > > > find_chi_bonds(core::chemical::ResidueType)

find_nbr_dist(...)

 

find_nbr_dist( (ResidueType)res, (object)nbr_atom) -> float :
    Find the neighbor distance to the given neighbor atom.
    If nbr_atom is null_vertex, give the smallest neighbor distance,
    and set nbr_atom to the atom for that distance.
    The neighbor distance here is adjusted for rotatable bonds -
    It should be at least as large as the maximum neighbor distance
    in any torsional rotamer
    If the neighbor atom is not provided, the atom chosen will be a
    multiply-bonded heavy atom.
    Assumes:
      * All atoms and bond are present
      * All ideal_xyz coordinates have been set
      * All elements have been set
        * All ring bonds have been annotated
    

    C++ signature :
        double find_nbr_dist(core::chemical::ResidueType,void* {lvalue})

fixup_patches(...)

 

fixup_patches( (str)string_in) -> str :
    Replaces the deprecated "_p:" linker connecting ResidueType base names with their patch names with ":".
    

    C++ signature :
        std::string fixup_patches(std::string)

formatted_icoord_tree(...)

 

formatted_icoord_tree( (ResidueType)restype) -> str :
    Return a string representing the internal coordinates tree of this ResidueType.
    

    C++ signature :
        std::string formatted_icoord_tree(core::chemical::ResidueType)

get_D_equivalent(...)

 

get_D_equivalent( (AA)aa) -> AA :
    ///////////////////////////////////////////////////////
     Given an enum type for a L-amino acid with a
     canonical side-chain, return the enum type for the
     corresponding D-amino acid (or aa_unk if the
     corresponding D-amino acid cannot be determined).
    ///////////////////////////////////////////////////////
    

    C++ signature :
        core::chemical::AA get_D_equivalent(core::chemical::AA)

get_L_equivalent(...)

 

get_L_equivalent( (AA)aa) -> AA :
    ///////////////////////////////////////////////////////
     Given an enum type for a D-amino acid with a
     canonical side-chain, return the enum type for the
     corresponding L-amino acid (or aa_unk if the
     corresponding L-amino acid cannot be determined).
    ///////////////////////////////////////////////////////
    

    C++ signature :
        core::chemical::AA get_L_equivalent(core::chemical::AA)

get_bond(...)

 

get_bond( (ResidueType)res, (object)source, (object)target) -> object :
    core/chemical/bond_support.hh:30

    C++ signature :
        boost::detail::edge_desc_impl<boost::undirected_tag, void*> get_bond(core::chemical::ResidueType,void*,void*)

get_connecting_atoms(...)

 

get_connecting_atoms( (object)res, (object)edge) -> object :
    core/chemical/bond_support.hh:29

    C++ signature :
        utility::vector1<void*, std::allocator<void*> > get_connecting_atoms(boost::undirected_graph<core::chemical::Atom, core::chemical::Bond, boost::no_property>,boost::detail::edge_desc_impl<boost::undirected_tag, void*>)

get_connecting_atoms( (ResidueType)res, (object)edge) -> object :
    core/chemical/bond_support.hh:28

    C++ signature :
        utility::vector1<void*, std::allocator<void*> > get_connecting_atoms(core::chemical::ResidueType,boost::detail::edge_desc_impl<boost::undirected_tag, void*>)

get_residue_path_distances(...)

 

get_residue_path_distances( (ResidueType)res) -> object :
    relies on class Graph to find all pairs shortest path information
    

    C++ signature :
        ObjexxFCL::FArray2D<int> get_residue_path_distances(core::chemical::ResidueType)

get_rpp_charge(...)

 

get_rpp_charge( (str)type) -> float :
    Get charge for atom type based on Rosetta++ aaproperties_pack.cc values
    

    C++ signature :
        double get_rpp_charge(std::string)

has(...)

 

has( (object)graph, (object)ed) -> bool :
    Does a ResidueGraph have a given edge descriptor?
    

    C++ signature :
        bool has(boost::undirected_graph<core::chemical::Atom, core::chemical::Bond, boost::no_property>,boost::detail::edge_desc_impl<boost::undirected_tag, void*>)

has( (object)graph, (object)vd) -> bool :
    /////////////////////////////////////////////
    //////// Convenience Functions //////////////
     Does a ResidueGraph have a given vertex descriptor?
    

    C++ signature :
        bool has(boost::undirected_graph<core::chemical::Atom, core::chemical::Bond, boost::no_property>,void*)

is_canonical_D_aa(...)

 

is_canonical_D_aa( (AA)aa) -> bool :
    ///////////////////////////////////////////////////////
     Give an enum type, return true if and only if
     it is a D-amino acid that is the mirror image of a
     canonical alpha-L-amino acid.
     Vikram K. Mulligan (vmullig@uw.edu)
    ///////////////////////////////////////////////////////
    

    C++ signature :
        bool is_canonical_D_aa(core::chemical::AA)

is_sp2_proton_chi(...)

 

is_sp2_proton_chi( (int)chi, (ResidueType)restype) -> bool :
    Is the given chi a proton chi with the proton attached to an atom attached to an non-sp3 atom?
    The use case is to see if the proton chi should flat or staggered with rotamers
    

    C++ signature :
        bool is_sp2_proton_chi(unsigned long,core::chemical::ResidueType)

modify_atom_properties_from_command_line(...)

 

modify_atom_properties_from_command_line( (str)atom_type_set_tag, (AtomTypeSet)atom_type_set) -> None :
    Modify atom_type properties from the command line.
    

    C++ signature :
        void modify_atom_properties_from_command_line(std::string,core::chemical::AtomTypeSet {lvalue})

name_from_aa(...)

 

name_from_aa( (AA)aa) -> str :
    ////////////////////////////////////////////////////
     give a enum type and return the string name
    ////////////////////////////////////////////////////
    

    C++ signature :
        std::string name_from_aa(core::chemical::AA)

nonadduct_variants_match(...)

 

nonadduct_variants_match( (ResidueType)res1, (ResidueType)res2) -> bool :
    Similar to variants_match(), but allows different adduct-modified states.
    

    C++ signature :
        bool nonadduct_variants_match(core::chemical::ResidueType,core::chemical::ResidueType)

oneletter_code_from_aa(...)

 

oneletter_code_from_aa( (AA)aa) -> str :
    ////////////////////////////////////////////////////
     give a enum type and return the string name
    ////////////////////////////////////////////////////
    

    C++ signature :
        char oneletter_code_from_aa(core::chemical::AA)

oneletter_code_specifies_aa(...)

 

oneletter_code_specifies_aa( (str)onelettercode) -> bool :
    core/chemical/AA.hh:194

    C++ signature :
        bool oneletter_code_specifies_aa(char)

parse_adduct_string(...)

 

parse_adduct_string( (object)add_vec) -> map_string_int :
    Convert input string to map of adducts->max usage
    

    C++ signature :
        std::map<std::string, int, std::less<std::string>, std::allocator<std::pair<std::string const, int> > > parse_adduct_string(utility::options::StringVectorOption {lvalue})

patch_operation_from_patch_file_line(...)

 

patch_operation_from_patch_file_line( (str)line) -> PatchOperation :
    Virtual constructor, returns 0 if no match
    

    C++ signature :
        boost::shared_ptr<core::chemical::PatchOperation> patch_operation_from_patch_file_line(std::string)

pretty_print_atomicoor(...)

 

pretty_print_atomicoor( (OStream)out, (AtomICoor)start, (ResidueType)rsd_type [, (int)indent=0]) -> None :
    core/chemical/AtomICoor.hh:385

    C++ signature :
        void pretty_print_atomicoor(std::ostream {lvalue},core::chemical::AtomICoor,core::chemical::ResidueType [,unsigned long=0])

print_chis(...)

 

print_chis( (OStream)out, (ResidueType)res) -> None :
    Utility to examine chi output.
    

    C++ signature :
        void print_chis(std::ostream {lvalue},core::chemical::ResidueType)

read_conformers_from_database_file_for_ring_size(...)

 

read_conformers_from_database_file_for_ring_size( (str)filename, (int)ring_size) -> object :
    Return a list of ring conformers, read from a database file.
    

    C++ signature :
        utility::vector1<core::chemical::RingConformer, std::allocator<core::chemical::RingConformer> > read_conformers_from_database_file_for_ring_size(std::string,unsigned long)

read_topology_file(...)

 

read_topology_file( (object)istream, (AtomTypeSetCAP)atom_types, (ElementSetCAP)elements, (MMAtomTypeSetCAP)mm_atom_types, (OrbitalTypeSetCAP)orbital_atom_types, (ResidueTypeSetCAP)rsd_type_set) -> ResidueType :
    core/chemical/residue_io.hh:57

    C++ signature :
        boost::shared_ptr<core::chemical::ResidueType> read_topology_file(utility::io::izstream {lvalue},boost::weak_ptr<core::chemical::AtomTypeSet const>,boost::weak_ptr<core::chemical::ElementSet const>,boost::weak_ptr<core::chemical::MMAtomTypeSet const>,boost::weak_ptr<core::chemical::orbitals::OrbitalTypeSet const>,boost::weak_ptr<core::chemical::ResidueTypeSet const>)

read_topology_file( (str)filename, (AtomTypeSetCAP)atom_types, (ElementSetCAP)elements, (MMAtomTypeSetCAP)mm_atom_types, (OrbitalTypeSetCAP)orbital_atom_types, (ResidueTypeSetCAP)rsd_type_set) -> ResidueType :
    virtual constructor for ResidueType objects
    

    C++ signature :
        boost::shared_ptr<core::chemical::ResidueType> read_topology_file(std::string,boost::weak_ptr<core::chemical::AtomTypeSet const>,boost::weak_ptr<core::chemical::ElementSet const>,boost::weak_ptr<core::chemical::MMAtomTypeSet const>,boost::weak_ptr<core::chemical::orbitals::OrbitalTypeSet const>,boost::weak_ptr<core::chemical::ResidueTypeSet const>)

rename_atoms(...)

 

rename_atoms( (ResidueType)res [, (bool)preserve=True]) -> None :
    Rename atoms in the residue type such that their names are unique.
    If preserve is true, only rename those which have no names or who have
    name conflicts. (Both of the conflicting atoms will be renamed.)
    

    C++ signature :
        void rename_atoms(core::chemical::ResidueType {lvalue} [,bool=True])

reroot_restype(...)

 

reroot_restype( (ResidueType)restype, (object)graph, (object)root) -> None :
    core/chemical/icoor_support.hh:39

    C++ signature :
        void reroot_restype(core::chemical::ResidueType {lvalue},boost::undirected_graph<core::chemical::Atom, core::chemical::Bond, boost::no_property>,void*)

residue_selector_single_from_line(...)

 

residue_selector_single_from_line( (str)line) -> ResidueSelectorSingle :
    /////////////////////////////////////////////////////////////////////////////////////
     create a singe ResidueSelector from an input line.
    

    C++ signature :
        boost::shared_ptr<core::chemical::ResidueSelectorSingle> residue_selector_single_from_line(std::string)

residue_type_all_patches_name(...)

 

residue_type_all_patches_name( (ResidueType)rsd_type) -> str :
    helper function, returns the name of all added patches
    

    C++ signature :
        std::string residue_type_all_patches_name(core::chemical::ResidueType)

residue_type_base_name(...)

 

residue_type_base_name( (ResidueType)rsd_type) -> str :
    helper function, returns the base residue name prior to any patching
    

    C++ signature :
        std::string residue_type_base_name(core::chemical::ResidueType)

retype_is_aromatic(...)

 

retype_is_aromatic( (object)atom, (object)graph) -> bool :
    core/chemical/atomtype_support.hh:24

    C++ signature :
        bool retype_is_aromatic(void*,boost::undirected_graph<core::chemical::Atom, core::chemical::Bond, boost::no_property>)

rosetta_recharge_fullatom(...)

 

rosetta_recharge_fullatom( (ResidueType)res) -> None :
    Apply molfile_to_params style partial charges to the ResidueType.
    These partial charges are based off of the Rosetta atom type,
    adjusted such that the net partial charge is equal to the net formal charge.
    These charges are almost certainly dodgy. If you have any other source of
    partial charges that are at all reasonable, you probably want to consider those instead.
    Assumes:
      * All atoms and bond are present.
      * All atom types have been set.
      * Formal charges (if any) have been set.
    

    C++ signature :
        void rosetta_recharge_fullatom(core::chemical::ResidueType {lvalue})

rosetta_retype_fullatom(...)

 

rosetta_retype_fullatom( (ResidueType)restype [, (bool)preserve=False]) -> None :
    Reassign Rosetta atom types based on the current fullatom heuristics.
    If preserve is true, only retype those atoms which have an atom_type_index of zero.
    

    C++ signature :
        void rosetta_retype_fullatom(core::chemical::ResidueType {lvalue} [,bool=False])

rsd_set_from_cmd_line()

 
    Return a constant access pointer to the ResidueTypeSet specified by the command-line options.
    

    C++ signature :
        boost::weak_ptr<core::chemical::ResidueTypeSet const> rsd_set_from_cmd_line()

Returns: ResidueTypeSetCAP :

setup_atom_type_reassignments_from_commandline(...)

 

setup_atom_type_reassignments_from_commandline( (str)rsd_type_name, (str)rsd_type_set_name, (map_string_string)atom_type_reassignments) -> None :
    core/chemical/residue_io.hh:71

    C++ signature :
        void setup_atom_type_reassignments_from_commandline(std::string,std::string,std::map<std::string, std::string, std::less<std::string>, std::allocator<std::pair<std::string const, std::string> > > {lvalue})

setup_icoor_reassignments_from_commandline(...)

 

setup_icoor_reassignments_from_commandline( (str)rsd_type_name, (str)rsd_type_set_name, (object)icoor_reassignments) -> None :
    core/chemical/residue_io.hh:79

    C++ signature :
        void setup_icoor_reassignments_from_commandline(std::string,std::string,std::map<std::string, utility::vector1<std::string, std::allocator<std::string> >, std::less<std::string>, std::allocator<std::pair<std::string const, utility::vector1<std::string, std::allocator<std::string> > > > > {lvalue})

turn_off_hbonds_to_ester_oxygens(...)

 

turn_off_hbonds_to_ester_oxygens( (AtomTypeSet)atom_type_set) -> None :
    core/chemical/util.hh:77

    C++ signature :
        void turn_off_hbonds_to_ester_oxygens(core::chemical::AtomTypeSet {lvalue})

variants_match(...)

 

variants_match( (ResidueType)res1, (ResidueType)res2) -> bool :
    Are these two residues patched in exactly the same way?
    

    C++ signature :
        bool variants_match(core::chemical::ResidueType,core::chemical::ResidueType)

variants_match_with_exceptions(...)

 

variants_match_with_exceptions( (ResidueType)res1, (ResidueType)res2, (object)list_of_variants_to_ignore) -> bool :
    Are these two residues patched in exactly the same way, ignoring any VariantTypes in the list of exceptions?
    

    C++ signature :
        bool variants_match_with_exceptions(core::chemical::ResidueType,core::chemical::ResidueType,utility::vector1<core::chemical::VariantType, std::allocator<core::chemical::VariantType> >)

write_topology_file(...)

 

write_topology_file( (ResidueType)rsd [, (str)filename='']) -> None :
    writes a .params file from a given ResidueType object
    

    C++ signature :
        void write_topology_file(core::chemical::ResidueType [,std::string=''])


Variables Details [hide private]

ACETYLAMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.ACETYLAMINO_SUGA\
R

ACETYLATED_NTERMINUS

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.ACETYLATED_NTERM\
INUS

ACETYLATED_NTERMINUS_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.ACETYLATED_NTERMINUS\
_VARIANT

ACETYLATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.ACETYLATION

ACETYL_SUGAR

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.ACETYL_SUGAR

ADDUCT

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.ADDUCT

ADDUCT_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.ADDUCT_VARIANT

ALDONIC_ACID

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.ALDONIC_ACID

ALDONIC_ACID_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.ALDONIC_ACID_VARIANT

ALDOSE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.ALDOSE

ALPHA_AA

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.ALPHA_AA

ALPHA_SUGAR

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.ALPHA_SUGAR

ALTERNATIVE_PROTONATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.ALTERNATIVE_PROTONAT\
ION

AMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.AMINO_SUGAR

AROMATIC

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.AROMATIC

AromaticBond

Value:
rosetta.core.chemical._core_chemical_.BondName.AromaticBond

BETA_AA

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.BETA_AA

BETA_SUGAR

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.BETA_SUGAR

BRANCH_LOWER_TERMINUS

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.BRANCH_LOWER_TER\
MINUS

BRANCH_LOWER_TERMINUS_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.BRANCH_LOWER_TERMINU\
S_VARIANT

BRANCH_POINT

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.BRANCH_POINT

BondInRing

Value:
rosetta.core.chemical._core_chemical_.BondRingness.BondInRing

BondNotInRing

Value:
rosetta.core.chemical._core_chemical_.BondRingness.BondNotInRing

C1_ACETYLAMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C1_ACETYLAMINO_SUGAR

C1_AMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C1_AMINO_SUGAR

C1_BRANCH_POINT

Value:
rosetta.core.chemical._core_chemical_.VariantType.C1_BRANCH_POINT

C1_DEOXY_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C1_DEOXY_SUGAR

C1_MODIFIED

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.C1_MODIFIED

C1_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.C1_PHOSPHATE

C2_ACETYLAMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C2_ACETYLAMINO_SUGAR

C2_AMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C2_AMINO_SUGAR

C2_BRANCH_POINT

Value:
rosetta.core.chemical._core_chemical_.VariantType.C2_BRANCH_POINT

C2_DEOXY_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C2_DEOXY_SUGAR

C2_KETOALDONIC_ACID

Value:
rosetta.core.chemical._core_chemical_.VariantType.C2_KETOALDONIC_ACID

C2_MODIFIED

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.C2_MODIFIED

C2_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.C2_PHOSPHATE

C3_ACETYLAMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C3_ACETYLAMINO_SUGAR

C3_AMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C3_AMINO_SUGAR

C3_BRANCH_POINT

Value:
rosetta.core.chemical._core_chemical_.VariantType.C3_BRANCH_POINT

C3_DEOXY_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C3_DEOXY_SUGAR

C3_KETOALDONIC_ACID

Value:
rosetta.core.chemical._core_chemical_.VariantType.C3_KETOALDONIC_ACID

C3_MODIFIED

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.C3_MODIFIED

C3_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.C3_PHOSPHATE

C4_ACETYLAMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C4_ACETYLAMINO_SUGAR

C4_AMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C4_AMINO_SUGAR

C4_BRANCH_POINT

Value:
rosetta.core.chemical._core_chemical_.VariantType.C4_BRANCH_POINT

C4_DEOXY_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C4_DEOXY_SUGAR

C4_KETOALDONIC_ACID

Value:
rosetta.core.chemical._core_chemical_.VariantType.C4_KETOALDONIC_ACID

C4_MODIFIED

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.C4_MODIFIED

C4_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.C4_PHOSPHATE

C5_ACETYLAMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C5_ACETYLAMINO_SUGAR

C5_AMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C5_AMINO_SUGAR

C5_BRANCH_POINT

Value:
rosetta.core.chemical._core_chemical_.VariantType.C5_BRANCH_POINT

C5_DEOXY_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C5_DEOXY_SUGAR

C5_KETOALDONIC_ACID

Value:
rosetta.core.chemical._core_chemical_.VariantType.C5_KETOALDONIC_ACID

C5_MODIFIED

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.C5_MODIFIED

C5_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.C5_PHOSPHATE

C6_ACETYLAMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C6_ACETYLAMINO_SUGAR

C6_AMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C6_AMINO_SUGAR

C6_BRANCH_POINT

Value:
rosetta.core.chemical._core_chemical_.VariantType.C6_BRANCH_POINT

C6_DEOXY_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C6_DEOXY_SUGAR

C6_KETOALDONIC_ACID

Value:
rosetta.core.chemical._core_chemical_.VariantType.C6_KETOALDONIC_ACID

C6_MODIFIED

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.C6_MODIFIED

C6_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.C6_PHOSPHATE

C7_ACETYLAMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C7_ACETYLAMINO_SUGAR

C7_AMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C7_AMINO_SUGAR

C7_BRANCH_POINT

Value:
rosetta.core.chemical._core_chemical_.VariantType.C7_BRANCH_POINT

C7_DEOXY_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C7_DEOXY_SUGAR

C7_KETOALDONIC_ACID

Value:
rosetta.core.chemical._core_chemical_.VariantType.C7_KETOALDONIC_ACID

C7_MODIFIED

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.C7_MODIFIED

C7_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.C7_PHOSPHATE

C8_ACETYLAMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C8_ACETYLAMINO_SUGAR

C8_AMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C8_AMINO_SUGAR

C8_BRANCH_POINT

Value:
rosetta.core.chemical._core_chemical_.VariantType.C8_BRANCH_POINT

C8_DEOXY_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C8_DEOXY_SUGAR

C8_KETOALDONIC_ACID

Value:
rosetta.core.chemical._core_chemical_.VariantType.C8_KETOALDONIC_ACID

C8_MODIFIED

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.C8_MODIFIED

C8_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.C8_PHOSPHATE

C9_ACETYLAMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C9_ACETYLAMINO_SUGAR

C9_AMINO_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C9_AMINO_SUGAR

C9_BRANCH_POINT

Value:
rosetta.core.chemical._core_chemical_.VariantType.C9_BRANCH_POINT

C9_DEOXY_SUGAR

Value:
rosetta.core.chemical._core_chemical_.VariantType.C9_DEOXY_SUGAR

C9_MODIFIED

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.C9_MODIFIED

C9_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.C9_PHOSPHATE

CARBOHYDRATE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.CARBOHYDRATE

CARBOXYLATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.CARBOXYLATION

CENTROID_HA

Value:
rosetta.core.chemical._core_chemical_.VariantType.CENTROID_HA

CHARGED

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.CHARGED

COARSE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.COARSE

CTERM_CONNECT

Value:
rosetta.core.chemical._core_chemical_.VariantType.CTERM_CONNECT

CUTPOINT_LOWER

Value:
rosetta.core.chemical._core_chemical_.VariantType.CUTPOINT_LOWER

CUTPOINT_UPPER

Value:
rosetta.core.chemical._core_chemical_.VariantType.CUTPOINT_UPPER

CYCLIC

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.CYCLIC

C_METHYLAMIDATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.C_METHYLAMIDATION

ConjugableBond

Value:
rosetta.core.chemical._core_chemical_.BondConjugability.ConjugableBond

DEOXY_SUGAR

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.DEOXY_SUGAR

DEPROTONATED

Value:
rosetta.core.chemical._core_chemical_.VariantType.DEPROTONATED

DIIODINATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.DIIODINATION

DIMETHYLATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.DIMETHYLATION

DISULFIDE

Value:
rosetta.core.chemical._core_chemical_.VariantType.DISULFIDE

DISULFIDE_BONDED

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.DISULFIDE_BONDED

D_SUGAR

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.D_SUGAR

DoubleBond

Value:
rosetta.core.chemical._core_chemical_.BondName.DoubleBond

DoubleBondOrder

Value:
rosetta.core.chemical._core_chemical_.BondOrder.DoubleBondOrder

EIsometry

Value:
rosetta.core.chemical._core_chemical_.BondIsometry.EIsometry

FIRST_PROPERTY

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.FIRST_PROPERTY

FIRST_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.FIRST_VARIANT

FIVE_PRIME_END_OH

Value:
rosetta.core.chemical._core_chemical_.VariantType.FIVE_PRIME_END_OH

FIVE_PRIME_END_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.FIVE_PRIME_END_PHOSP\
HATE

FIVE_PRIME_PACKABLE_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.FIVE_PRIME_PACKABLE_\
PHOSPHATE

FIVE_PRIME_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.FIVE_PRIME_PHOSPHATE

FORMS_DISULFIDE_BOND

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.FORMS_DISULFIDE_\
BOND

FURANOSE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.FURANOSE

GAMMA_AA

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.GAMMA_AA

GLYCOSIDE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.GLYCOSIDE

HBS_POST

Value:
rosetta.core.chemical._core_chemical_.VariantType.HBS_POST

HBS_PRE

Value:
rosetta.core.chemical._core_chemical_.VariantType.HBS_PRE

HYBRID_MAX

Value:
rosetta.core.chemical._core_chemical_.Hybridization.HYBRID_MAX

HYDROXYLATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.HYDROXYLATION

HYDROXYLATION1

Value:
rosetta.core.chemical._core_chemical_.VariantType.HYDROXYLATION1

HYDROXYLATION2

Value:
rosetta.core.chemical._core_chemical_.VariantType.HYDROXYLATION2

IsAromaticBond

Value:
rosetta.core.chemical._core_chemical_.BondAromaticity.IsAromaticBond

KETOSE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.KETOSE

LIGAND

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.LIGAND

LIPID

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.LIPID

LOWERTERM_TRUNC

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.LOWERTERM_TRUNC

LOWERTERM_TRUNC_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.LOWERTERM_TRUNC_VARI\
ANT

LOWER_TERMINUS

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.LOWER_TERMINUS

LOWER_TERMINUS_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.LOWER_TERMINUS_VARIA\
NT

L_SUGAR

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.L_SUGAR

MEMBRANE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.MEMBRANE

METAL

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.METAL

METALBINDING

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.METALBINDING

METHYLATED_CTERMINUS

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.METHYLATED_CTERM\
INUS

METHYLATED_CTERMINUS_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.METHYLATED_CTERMINUS\
_VARIANT

METHYLATED_NTERM_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.METHYLATED_NTERM_VAR\
IANT

METHYLATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.METHYLATION

METHYL_GLYCOSIDE

Value:
rosetta.core.chemical._core_chemical_.VariantType.METHYL_GLYCOSIDE

NE2_CONNECT

Value:
rosetta.core.chemical._core_chemical_.VariantType.NE2_CONNECT

NTERM_CONNECT

Value:
rosetta.core.chemical._core_chemical_.VariantType.NTERM_CONNECT

N_ACETYLATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.N_ACETYLATION

N_PROPERTIES

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.N_PROPERTIES

N_VARIANTS

Value:
rosetta.core.chemical._core_chemical_.VariantType.N_VARIANTS

NoBondIsometry

Value:
rosetta.core.chemical._core_chemical_.BondIsometry.NoBondIsometry

NonaromaticBond

Value:
rosetta.core.chemical._core_chemical_.BondAromaticity.NonaromaticBond

NotConjugableBond

Value:
rosetta.core.chemical._core_chemical_.BondConjugability.NotConjugableB\
ond

OOP_POST

Value:
rosetta.core.chemical._core_chemical_.VariantType.OOP_POST

OOP_PRE

Value:
rosetta.core.chemical._core_chemical_.VariantType.OOP_PRE

OXETOSE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.OXETOSE

OXIROSE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.OXIROSE

OrbitalBond

Value:
rosetta.core.chemical._core_chemical_.BondName.OrbitalBond

OrbitalBondOrder

Value:
rosetta.core.chemical._core_chemical_.BondOrder.OrbitalBondOrder

PEPTOID

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.PEPTOID

PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.PHOSPHATE

PHOSPHONATE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.PHOSPHONATE

PHOSPHONATE_UPPER

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.PHOSPHONATE_UPPE\
R

PHOSPHONATE_UPPER_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.PHOSPHONATE_UPPER_VA\
RIANT

PHOSPHORYLATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.PHOSPHORYLATION

POLAR

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.POLAR

POLYMER

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.POLYMER

PROTEIN

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.PROTEIN

PROTONATED

Value:
rosetta.core.chemical._core_chemical_.VariantType.PROTONATED

PROTONATED_H1_ADENOSINE

Value:
rosetta.core.chemical._core_chemical_.VariantType.PROTONATED_H1_ADENOS\
INE

PYRANOSE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.PYRANOSE

PseudoBondOrder

Value:
rosetta.core.chemical._core_chemical_.BondOrder.PseudoBondOrder

REPLONLY

Value:
rosetta.core.chemical._core_chemical_.VariantType.REPLONLY

RING_HYBRID

Value:
rosetta.core.chemical._core_chemical_.Hybridization.RING_HYBRID

SC_BRANCH_POINT

Value:
rosetta.core.chemical._core_chemical_.VariantType.SC_BRANCH_POINT

SC_FRAGMENT

Value:
rosetta.core.chemical._core_chemical_.VariantType.SC_FRAGMENT

SC_ORBITALS

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.SC_ORBITALS

SEPTANOSE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.SEPTANOSE

SG_CONNECT

Value:
rosetta.core.chemical._core_chemical_.VariantType.SG_CONNECT

SHOVE_BB

Value:
rosetta.core.chemical._core_chemical_.VariantType.SHOVE_BB

SIALIC_ACID

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.SIALIC_ACID

SIDECHAIN_CONJUGATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.SIDECHAIN_CONJUGATIO\
N

SP2_HYBRID

Value:
rosetta.core.chemical._core_chemical_.Hybridization.SP2_HYBRID

SP3_HYBRID

Value:
rosetta.core.chemical._core_chemical_.Hybridization.SP3_HYBRID

SPECIAL_ROT

Value:
rosetta.core.chemical._core_chemical_.VariantType.SPECIAL_ROT

SULFATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.SULFATION

SURFACE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.SURFACE

SingleBond

Value:
rosetta.core.chemical._core_chemical_.BondName.SingleBond

SingleBondOrder

Value:
rosetta.core.chemical._core_chemical_.BondOrder.SingleBondOrder

TAUTOMER

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.TAUTOMER

THREE_PRIME_END_OH

Value:
rosetta.core.chemical._core_chemical_.VariantType.THREE_PRIME_END_OH

THREE_PRIME_PACKABLE_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.THREE_PRIME_PACKABLE\
_PHOSPHATE

THREE_PRIME_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.THREE_PRIME_PHOSPHAT\
E

TRIAZOLEMER

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.TRIAZOLEMER

TRIMETHYLATION

Value:
rosetta.core.chemical._core_chemical_.VariantType.TRIMETHYLATION

TripleBond

Value:
rosetta.core.chemical._core_chemical_.BondName.TripleBond

TripleBondOrder

Value:
rosetta.core.chemical._core_chemical_.BondOrder.TripleBondOrder

UNKNOWN_HYBRID

Value:
rosetta.core.chemical._core_chemical_.Hybridization.UNKNOWN_HYBRID

UPPERTERM_TRUNC

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.UPPERTERM_TRUNC

UPPERTERM_TRUNC_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.UPPERTERM_TRUNC_VARI\
ANT

UPPER_TERMINUS

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.UPPER_TERMINUS

UPPER_TERMINUS_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.UPPER_TERMINUS_VARIA\
NT

URONIC_ACID

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.URONIC_ACID

URONIC_ACID_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.URONIC_ACID_VARIANT

UnknownAromaticity

Value:
rosetta.core.chemical._core_chemical_.BondAromaticity.UnknownAromatici\
ty

UnknownBond

Value:
rosetta.core.chemical._core_chemical_.BondName.UnknownBond

UnknownBondOrder

Value:
rosetta.core.chemical._core_chemical_.BondOrder.UnknownBondOrder

UnknownConjugability

Value:
rosetta.core.chemical._core_chemical_.BondConjugability.UnknownConjuga\
bility

UnknownIsometry

Value:
rosetta.core.chemical._core_chemical_.BondIsometry.UnknownIsometry

UnknownRingness

Value:
rosetta.core.chemical._core_chemical_.BondRingness.UnknownRingness

VIRTUAL_BACKBONE_EXCEPT_C1PRIME

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_BACKBONE_EXC\
EPT_C1PRIME

VIRTUAL_BASE

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_BASE

VIRTUAL_BASE_HEAVY_ATOM

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_BASE_HEAVY_A\
TOM

VIRTUAL_BB

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_BB

VIRTUAL_DNA_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_DNA_PHOSPHAT\
E

VIRTUAL_NTERM

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_NTERM

VIRTUAL_O2PRIME_HYDROGEN

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_O2PRIME_HYDR\
OGEN

VIRTUAL_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_PHOSPHATE

VIRTUAL_RESIDUE

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.VIRTUAL_RESIDUE

VIRTUAL_RESIDUE_VARIANT

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_RESIDUE_VARI\
ANT

VIRTUAL_RIBOSE

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_RIBOSE

VIRTUAL_RNA_RESIDUE

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_RNA_RESIDUE

VIRTUAL_RNA_RESIDUE_EXCLUDE_PHOSPHATE

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_RNA_RESIDUE_\
EXCLUDE_PHOSPHATE

VIRTUAL_SIDE_CHAIN

Value:
rosetta.core.chemical._core_chemical_.VariantType.VIRTUAL_SIDE_CHAIN

WATER

Value:
rosetta.core.chemical._core_chemical_.ResidueProperty.WATER

ZIsometry

Value:
rosetta.core.chemical._core_chemical_.BondIsometry.ZIsometry

ZN_CONNECT

Value:
rosetta.core.chemical._core_chemical_.VariantType.ZN_CONNECT

aa_b3cisACHC

Value:
rosetta.core.chemical._core_chemical_.AA.aa_b3cisACHC

aa_b3cisACPC

Value:
rosetta.core.chemical._core_chemical_.AA.aa_b3cisACPC

aa_b3cisACPrC

Value:
rosetta.core.chemical._core_chemical_.AA.aa_b3cisACPrC

first_DNA_aa

Value:
rosetta.core.chemical._core_chemical_.AA.first_DNA_aa

first_beta3_aa

Value:
rosetta.core.chemical._core_chemical_.AA.first_beta3_aa

last_DNA_aa

Value:
rosetta.core.chemical._core_chemical_.AA.last_DNA_aa

last_beta3_aa

Value:
rosetta.core.chemical._core_chemical_.AA.last_beta3_aa

num_aa_types

Value:
rosetta.core.chemical._core_chemical_.AA.num_aa_types

num_canonical_aas

Value:
rosetta.core.chemical._core_chemical_.AA.num_canonical_aas