Class MolFileIOMolecule

__init__( (object)arg1) -> None :

    C++ signature :
        void __init__(_object*)

__init__( (object)arg1, (MolFileIOMolecule)) -> None :
    core/chemical/sdf/MolFileIOData.hh:127

    C++ signature :
        void __init__(_object*,core::chemical::sdf::MolFileIOMolecule)

Overrides: object.__init__

helper for pickle

Overrides: object.__reduce__

(inherited documentation)

add_atom( (MolFileIOMolecule)arg1, (MolFileIOAtom)atom) -> None :
    Add an atom (takes possession of object)
    

    C++ signature :
        void add_atom(core::chemical::sdf::MolFileIOMolecule {lvalue},boost::shared_ptr<core::chemical::sdf::MolFileIOAtom>)

add_bond( (MolFileIOMolecule)arg1, (MolFileIOBond)bond) -> None :
    Add a bond (takes possession of object)
    

    C++ signature :
        void add_bond(core::chemical::sdf::MolFileIOMolecule {lvalue},boost::shared_ptr<core::chemical::sdf::MolFileIOBond>)

add_str_str_data( (MolFileIOMolecule)arg1, (str)key, (str)value) -> None :
    core/chemical/sdf/MolFileIOData.hh:148

    C++ signature :
        void add_str_str_data(core::chemical::sdf::MolFileIOMolecule {lvalue},std::string,std::string)

atom_index( (MolFileIOMolecule)arg1, (int)index) -> MolFileIOAtom :
    Retrieve a modifiable atom by index
    

    C++ signature :
        boost::shared_ptr<core::chemical::sdf::MolFileIOAtom> atom_index(core::chemical::sdf::MolFileIOMolecule {lvalue},unsigned long)

convert_to_ResidueType( (MolFileIOMolecule)arg1, (AtomTypeSet)atom_types, (ElementSet)elements, (MMAtomTypeSet)mm_atom_types) -> ResidueType :
    Make a ResidueType from this object
    rsd_type_set is used for context - the residue is not actually added to the set.
    Not const as it calls normalize() to fix up missing data first.
    

    C++ signature :
        boost::shared_ptr<core::chemical::ResidueType> convert_to_ResidueType(core::chemical::sdf::MolFileIOMolecule {lvalue},boost::shared_ptr<core::chemical::AtomTypeSet const>,boost::shared_ptr<core::chemical::ElementSet const>,boost::shared_ptr<core::chemical::MMAtomTypeSet const>)

get_str_str_data( (MolFileIOMolecule)arg1) -> map_string_string :
    core/chemical/sdf/MolFileIOData.hh:149

    C++ signature :
        std::map<std::string, std::string, std::less<std::string>, std::allocator<std::pair<std::string const, std::string> > > get_str_str_data(core::chemical::sdf::MolFileIOMolecule {lvalue})

name( (MolFileIOMolecule)arg1) -> str :
    core/chemical/sdf/MolFileIOData.hh:132

    C++ signature :
        std::string name(core::chemical::sdf::MolFileIOMolecule {lvalue})

name( (MolFileIOMolecule)arg1, (str)name) -> None :
    core/chemical/sdf/MolFileIOData.hh:136

    C++ signature :
        void name(core::chemical::sdf::MolFileIOMolecule {lvalue},std::string)

normalize( (MolFileIOMolecule)arg1) -> None :
    Generate data for potentially missing fields.
    

    C++ signature :
        void normalize(core::chemical::sdf::MolFileIOMolecule {lvalue})