RDKit

Bindings for ::RDKit namespace

class pyrosetta.rosetta.RDKit.Atom

Bases: RDProps

Match(self: pyrosetta.rosetta.RDKit.Atom, what: pyrosetta.rosetta.RDKit.Atom) → bool

C++: RDKit::Atom::Match(const class RDKit::Atom *) const –> bool

assign(self: pyrosetta.rosetta.RDKit.Atom, other: pyrosetta.rosetta.RDKit.Atom) → pyrosetta.rosetta.RDKit.Atom

C++: RDKit::Atom::operator=(const class RDKit::Atom &) –> class RDKit::Atom &

calcExplicitValence(*args, **kwargs)

Overloaded function.

  1. calcExplicitValence(self: pyrosetta.rosetta.RDKit.Atom) -> int

  2. calcExplicitValence(self: pyrosetta.rosetta.RDKit.Atom, strict: bool) -> int

C++: RDKit::Atom::calcExplicitValence(bool) –> int

calcImplicitValence(*args, **kwargs)

Overloaded function.

  1. calcImplicitValence(self: pyrosetta.rosetta.RDKit.Atom) -> int

  2. calcImplicitValence(self: pyrosetta.rosetta.RDKit.Atom, strict: bool) -> int

C++: RDKit::Atom::calcImplicitValence(bool) –> int

clear(self: pyrosetta.rosetta.RDKit.RDProps) → None

C++: RDKit::RDProps::clear() –> void

clearComputedProps(self: pyrosetta.rosetta.RDKit.RDProps) → None

C++: RDKit::RDProps::clearComputedProps() const –> void

clearProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → None

C++: RDKit::RDProps::clearProp(const std::string &) const –> void

copy(self: pyrosetta.rosetta.RDKit.Atom) → pyrosetta.rosetta.RDKit.Atom

C++: RDKit::Atom::copy() const –> class RDKit::Atom *

getAtomMapNum(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getAtomMapNum() const –> int

getAtomicNum(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getAtomicNum() const –> int

getChiralTag(self: pyrosetta.rosetta.RDKit.Atom) → RDKit::Atom::ChiralType

C++: RDKit::Atom::getChiralTag() const –> RDKit::Atom::ChiralType

getDegree(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getDegree() const –> unsigned int

getDict(self: pyrosetta.rosetta.RDKit.RDProps) → pyrosetta.rosetta.RDKit.Dict

C++: RDKit::RDProps::getDict() –> class RDKit::Dict &

getExplicitValence(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getExplicitValence() const –> int

getFormalCharge(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getFormalCharge() const –> int

getHybridization(self: pyrosetta.rosetta.RDKit.Atom) → RDKit::Atom::HybridizationType

C++: RDKit::Atom::getHybridization() const –> RDKit::Atom::HybridizationType

getIdx(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getIdx() const –> unsigned int

getImplicitValence(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getImplicitValence() const –> int

getIsAromatic(self: pyrosetta.rosetta.RDKit.Atom) → bool

C++: RDKit::Atom::getIsAromatic() const –> bool

getIsotope(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getIsotope() const –> unsigned int

getMass(self: pyrosetta.rosetta.RDKit.Atom) → float

C++: RDKit::Atom::getMass() const –> double

getNoImplicit(self: pyrosetta.rosetta.RDKit.Atom) → bool

C++: RDKit::Atom::getNoImplicit() const –> bool

getNumExplicitHs(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getNumExplicitHs() const –> unsigned int

getNumImplicitHs(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getNumImplicitHs() const –> unsigned int

getNumRadicalElectrons(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getNumRadicalElectrons() const –> unsigned int

getOwningMol(self: pyrosetta.rosetta.RDKit.Atom) → RDKit::ROMol

C++: RDKit::Atom::getOwningMol() const –> class RDKit::ROMol &

getPerturbationOrder(self: pyrosetta.rosetta.RDKit.Atom, probe: pyrosetta.rosetta.std.list_int_t) → int

C++: RDKit::Atom::getPerturbationOrder(const class std::list<int, class std::allocator<int> > &) const –> int

getPropIfPresent(*args, **kwargs)

Overloaded function.

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: pyrosetta.rosetta.std.vector_std_string) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, class std::vector<std::string, class std::allocator<std::string > > &) const –> bool

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: int) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, int &) const –> bool

getPropList(*args, **kwargs)

Overloaded function.

  1. getPropList(self: pyrosetta.rosetta.RDKit.RDProps) -> pyrosetta.rosetta.std.vector_std_string

  2. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool) -> pyrosetta.rosetta.std.vector_std_string

  3. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool, includeComputed: bool) -> pyrosetta.rosetta.std.vector_std_string

C++: RDKit::RDProps::getPropList(bool, bool) const –> class std::vector<std::string, class std::allocator<std::string > >

getSymbol(self: pyrosetta.rosetta.RDKit.Atom) → str

C++: RDKit::Atom::getSymbol() const –> std::string

getTotalDegree(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getTotalDegree() const –> unsigned int

getTotalNumHs(*args, **kwargs)

Overloaded function.

  1. getTotalNumHs(self: pyrosetta.rosetta.RDKit.Atom) -> int

  2. getTotalNumHs(self: pyrosetta.rosetta.RDKit.Atom, includeNeighbors: bool) -> int

C++: RDKit::Atom::getTotalNumHs(bool) const –> unsigned int

getTotalValence(self: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::Atom::getTotalValence() const –> unsigned int

hasOwningMol(self: pyrosetta.rosetta.RDKit.Atom) → bool

C++: RDKit::Atom::hasOwningMol() const –> bool

hasProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → bool

C++: RDKit::RDProps::hasProp(const std::string &) const –> bool

hasQuery(self: pyrosetta.rosetta.RDKit.Atom) → bool

C++: RDKit::Atom::hasQuery() const –> bool

invertChirality(self: pyrosetta.rosetta.RDKit.Atom) → None

C++: RDKit::Atom::invertChirality() –> void

needsUpdatePropertyCache(self: pyrosetta.rosetta.RDKit.Atom) → bool

C++: RDKit::Atom::needsUpdatePropertyCache() const –> bool

setAtomMapNum(*args, **kwargs)

Overloaded function.

  1. setAtomMapNum(self: pyrosetta.rosetta.RDKit.Atom, mapno: int) -> None

  2. setAtomMapNum(self: pyrosetta.rosetta.RDKit.Atom, mapno: int, strict: bool) -> None

C++: RDKit::Atom::setAtomMapNum(int, bool) –> void

setAtomicNum(self: pyrosetta.rosetta.RDKit.Atom, newNum: int) → None

C++: RDKit::Atom::setAtomicNum(int) –> void

setChiralTag(self: pyrosetta.rosetta.RDKit.Atom, what: RDKit::Atom::ChiralType) → None

C++: RDKit::Atom::setChiralTag(RDKit::Atom::ChiralType) –> void

setFormalCharge(self: pyrosetta.rosetta.RDKit.Atom, what: int) → None

C++: RDKit::Atom::setFormalCharge(int) –> void

setHybridization(self: pyrosetta.rosetta.RDKit.Atom, what: RDKit::Atom::HybridizationType) → None

C++: RDKit::Atom::setHybridization(RDKit::Atom::HybridizationType) –> void

setIdx(*args, **kwargs)

Overloaded function.

  1. setIdx(self: pyrosetta.rosetta.RDKit.Atom, index: int) -> None

C++: RDKit::Atom::setIdx(const unsigned int) –> void

  1. setIdx(self: pyrosetta.rosetta.RDKit.Atom, index: int) -> None

C++: RDKit::Atom::setIdx(unsigned int) –> void

setIsAromatic(self: pyrosetta.rosetta.RDKit.Atom, what: bool) → None

C++: RDKit::Atom::setIsAromatic(bool) –> void

setIsotope(self: pyrosetta.rosetta.RDKit.Atom, what: int) → None

C++: RDKit::Atom::setIsotope(unsigned int) –> void

setNoImplicit(self: pyrosetta.rosetta.RDKit.Atom, what: bool) → None

C++: RDKit::Atom::setNoImplicit(bool) –> void

setNumExplicitHs(self: pyrosetta.rosetta.RDKit.Atom, what: int) → None

C++: RDKit::Atom::setNumExplicitHs(unsigned int) –> void

setNumRadicalElectrons(self: pyrosetta.rosetta.RDKit.Atom, num: int) → None

C++: RDKit::Atom::setNumRadicalElectrons(unsigned int) –> void

setProp(*args, **kwargs)

Overloaded function.

  1. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int) -> None

  2. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int, computed: bool) -> None

C++: RDKit::RDProps::setProp(const std::string &, int, bool) const –> void

updatePropertyCache(*args, **kwargs)

Overloaded function.

  1. updatePropertyCache(self: pyrosetta.rosetta.RDKit.Atom) -> None

  2. updatePropertyCache(self: pyrosetta.rosetta.RDKit.Atom, strict: bool) -> None

C++: RDKit::Atom::updatePropertyCache(bool) –> void

updateProps(*args, **kwargs)

Overloaded function.

  1. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps) -> None

  2. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps, preserveExisting: bool) -> None

C++: RDKit::RDProps::updateProps(const class RDKit::RDProps &, bool) –> void

class pyrosetta.rosetta.RDKit.Bond

Bases: RDProps

Match(self: pyrosetta.rosetta.RDKit.Bond, what: pyrosetta.rosetta.RDKit.Bond) → bool

C++: RDKit::Bond::Match(const class RDKit::Bond *) const –> bool

assign(self: pyrosetta.rosetta.RDKit.Bond, other: pyrosetta.rosetta.RDKit.Bond) → pyrosetta.rosetta.RDKit.Bond

C++: RDKit::Bond::operator=(const class RDKit::Bond &) –> class RDKit::Bond &

clear(self: pyrosetta.rosetta.RDKit.RDProps) → None

C++: RDKit::RDProps::clear() –> void

clearComputedProps(self: pyrosetta.rosetta.RDKit.RDProps) → None

C++: RDKit::RDProps::clearComputedProps() const –> void

clearProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → None

C++: RDKit::RDProps::clearProp(const std::string &) const –> void

copy(self: pyrosetta.rosetta.RDKit.Bond) → pyrosetta.rosetta.RDKit.Bond

C++: RDKit::Bond::copy() const –> class RDKit::Bond *

getBeginAtom(self: pyrosetta.rosetta.RDKit.Bond) → pyrosetta.rosetta.RDKit.Atom

C++: RDKit::Bond::getBeginAtom() const –> class RDKit::Atom *

getBeginAtomIdx(self: pyrosetta.rosetta.RDKit.Bond) → int

C++: RDKit::Bond::getBeginAtomIdx() const –> unsigned int

getBondDir(self: pyrosetta.rosetta.RDKit.Bond) → RDKit::Bond::BondDir

C++: RDKit::Bond::getBondDir() const –> RDKit::Bond::BondDir

getBondType(self: pyrosetta.rosetta.RDKit.Bond) → RDKit::Bond::BondType

C++: RDKit::Bond::getBondType() const –> RDKit::Bond::BondType

getBondTypeAsDouble(self: pyrosetta.rosetta.RDKit.Bond) → float

C++: RDKit::Bond::getBondTypeAsDouble() const –> double

getDict(self: pyrosetta.rosetta.RDKit.RDProps) → pyrosetta.rosetta.RDKit.Dict

C++: RDKit::RDProps::getDict() –> class RDKit::Dict &

getEndAtom(self: pyrosetta.rosetta.RDKit.Bond) → pyrosetta.rosetta.RDKit.Atom

C++: RDKit::Bond::getEndAtom() const –> class RDKit::Atom *

getEndAtomIdx(self: pyrosetta.rosetta.RDKit.Bond) → int

C++: RDKit::Bond::getEndAtomIdx() const –> unsigned int

getIdx(self: pyrosetta.rosetta.RDKit.Bond) → int

C++: RDKit::Bond::getIdx() const –> unsigned int

getIsAromatic(self: pyrosetta.rosetta.RDKit.Bond) → bool

C++: RDKit::Bond::getIsAromatic() const –> bool

getIsConjugated(self: pyrosetta.rosetta.RDKit.Bond) → bool

C++: RDKit::Bond::getIsConjugated() const –> bool

getOtherAtom(self: pyrosetta.rosetta.RDKit.Bond, what: pyrosetta.rosetta.RDKit.Atom) → pyrosetta.rosetta.RDKit.Atom

C++: RDKit::Bond::getOtherAtom(const class RDKit::Atom *) const –> class RDKit::Atom *

getOtherAtomIdx(self: pyrosetta.rosetta.RDKit.Bond, thisIdx: int) → int

C++: RDKit::Bond::getOtherAtomIdx(unsigned int) const –> unsigned int

getOwningMol(self: pyrosetta.rosetta.RDKit.Bond) → RDKit::ROMol

C++: RDKit::Bond::getOwningMol() const –> class RDKit::ROMol &

getPropIfPresent(*args, **kwargs)

Overloaded function.

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: pyrosetta.rosetta.std.vector_std_string) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, class std::vector<std::string, class std::allocator<std::string > > &) const –> bool

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: int) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, int &) const –> bool

getPropList(*args, **kwargs)

Overloaded function.

  1. getPropList(self: pyrosetta.rosetta.RDKit.RDProps) -> pyrosetta.rosetta.std.vector_std_string

  2. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool) -> pyrosetta.rosetta.std.vector_std_string

  3. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool, includeComputed: bool) -> pyrosetta.rosetta.std.vector_std_string

C++: RDKit::RDProps::getPropList(bool, bool) const –> class std::vector<std::string, class std::allocator<std::string > >

getStereo(self: pyrosetta.rosetta.RDKit.Bond) → RDKit::Bond::BondStereo

C++: RDKit::Bond::getStereo() const –> RDKit::Bond::BondStereo

getStereoAtoms(self: pyrosetta.rosetta.RDKit.Bond) → pyrosetta.rosetta.std.vector_int

C++: RDKit::Bond::getStereoAtoms() –> class std::vector<int, class std::allocator<int> > &

getValenceContrib(self: pyrosetta.rosetta.RDKit.Bond, at: pyrosetta.rosetta.RDKit.Atom) → float

C++: RDKit::Bond::getValenceContrib(const class RDKit::Atom *) const –> double

hasOwningMol(self: pyrosetta.rosetta.RDKit.Bond) → bool

C++: RDKit::Bond::hasOwningMol() const –> bool

hasProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → bool

C++: RDKit::RDProps::hasProp(const std::string &) const –> bool

hasQuery(self: pyrosetta.rosetta.RDKit.Bond) → bool

C++: RDKit::Bond::hasQuery() const –> bool

setBeginAtom(self: pyrosetta.rosetta.RDKit.Bond, at: pyrosetta.rosetta.RDKit.Atom) → None

C++: RDKit::Bond::setBeginAtom(class RDKit::Atom *) –> void

setBeginAtomIdx(self: pyrosetta.rosetta.RDKit.Bond, what: int) → None

C++: RDKit::Bond::setBeginAtomIdx(unsigned int) –> void

setBondDir(self: pyrosetta.rosetta.RDKit.Bond, what: RDKit::Bond::BondDir) → None

C++: RDKit::Bond::setBondDir(RDKit::Bond::BondDir) –> void

setBondType(self: pyrosetta.rosetta.RDKit.Bond, bT: RDKit::Bond::BondType) → None

C++: RDKit::Bond::setBondType(RDKit::Bond::BondType) –> void

setEndAtom(self: pyrosetta.rosetta.RDKit.Bond, at: pyrosetta.rosetta.RDKit.Atom) → None

C++: RDKit::Bond::setEndAtom(class RDKit::Atom *) –> void

setEndAtomIdx(self: pyrosetta.rosetta.RDKit.Bond, what: int) → None

C++: RDKit::Bond::setEndAtomIdx(unsigned int) –> void

setIdx(self: pyrosetta.rosetta.RDKit.Bond, index: int) → None

C++: RDKit::Bond::setIdx(unsigned int) –> void

setIsAromatic(self: pyrosetta.rosetta.RDKit.Bond, what: bool) → None

C++: RDKit::Bond::setIsAromatic(bool) –> void

setIsConjugated(self: pyrosetta.rosetta.RDKit.Bond, what: bool) → None

C++: RDKit::Bond::setIsConjugated(bool) –> void

setOwningMol(*args, **kwargs)

Overloaded function.

  1. setOwningMol(self: pyrosetta.rosetta.RDKit.Bond, other: RDKit::ROMol) -> None

C++: RDKit::Bond::setOwningMol(class RDKit::ROMol *) –> void

  1. setOwningMol(self: pyrosetta.rosetta.RDKit.Bond, other: RDKit::ROMol) -> None

C++: RDKit::Bond::setOwningMol(class RDKit::ROMol &) –> void

setProp(*args, **kwargs)

Overloaded function.

  1. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int) -> None

  2. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int, computed: bool) -> None

C++: RDKit::RDProps::setProp(const std::string &, int, bool) const –> void

setStereo(self: pyrosetta.rosetta.RDKit.Bond, what: RDKit::Bond::BondStereo) → None

C++: RDKit::Bond::setStereo(RDKit::Bond::BondStereo) –> void

setStereoAtoms(self: pyrosetta.rosetta.RDKit.Bond, bgnIdx: int, endIdx: int) → None

C++: RDKit::Bond::setStereoAtoms(unsigned int, unsigned int) –> void

updatePropertyCache(*args, **kwargs)

Overloaded function.

  1. updatePropertyCache(self: pyrosetta.rosetta.RDKit.Bond) -> None

  2. updatePropertyCache(self: pyrosetta.rosetta.RDKit.Bond, strict: bool) -> None

C++: RDKit::Bond::updatePropertyCache(bool) –> void

updateProps(*args, **kwargs)

Overloaded function.

  1. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps) -> None

  2. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps, preserveExisting: bool) -> None

C++: RDKit::RDProps::updateProps(const class RDKit::RDProps &, bool) –> void

class pyrosetta.rosetta.RDKit.Conformer

Bases: RDProps

assign(self: pyrosetta.rosetta.RDKit.Conformer, other: pyrosetta.rosetta.RDKit.Conformer) → pyrosetta.rosetta.RDKit.Conformer

C++: RDKit::Conformer::operator=(const class RDKit::Conformer &) –> class RDKit::Conformer &

clear(self: pyrosetta.rosetta.RDKit.RDProps) → None

C++: RDKit::RDProps::clear() –> void

clearComputedProps(self: pyrosetta.rosetta.RDKit.RDProps) → None

C++: RDKit::RDProps::clearComputedProps() const –> void

clearProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → None

C++: RDKit::RDProps::clearProp(const std::string &) const –> void

getAtomPos(*args, **kwargs)

Overloaded function.

  1. getAtomPos(self: pyrosetta.rosetta.RDKit.Conformer, atomId: int) -> pyrosetta.rosetta.RDGeom.Point3D

C++: RDKit::Conformer::getAtomPos(unsigned int) const –> const class RDGeom::Point3D &

  1. getAtomPos(self: pyrosetta.rosetta.RDKit.Conformer, atomId: int) -> pyrosetta.rosetta.RDGeom.Point3D

C++: RDKit::Conformer::getAtomPos(unsigned int) –> class RDGeom::Point3D &

  1. getAtomPos(self: pyrosetta.rosetta.RDKit.Conformer, atomId: int) -> pyrosetta.rosetta.RDGeom.Point3D

C++: RDKit::Conformer::getAtomPos(unsigned int) –> class RDGeom::Point3D &

getDict(self: pyrosetta.rosetta.RDKit.RDProps) → pyrosetta.rosetta.RDKit.Dict

C++: RDKit::RDProps::getDict() –> class RDKit::Dict &

getId(self: pyrosetta.rosetta.RDKit.Conformer) → int

C++: RDKit::Conformer::getId() const –> unsigned int

getNumAtoms(self: pyrosetta.rosetta.RDKit.Conformer) → int

C++: RDKit::Conformer::getNumAtoms() const –> unsigned int

getOwningMol(self: pyrosetta.rosetta.RDKit.Conformer) → RDKit::ROMol

C++: RDKit::Conformer::getOwningMol() const –> class RDKit::ROMol &

getPositions(self: pyrosetta.rosetta.RDKit.Conformer) → pyrosetta.rosetta.std.vector_RDGeom_Point3D

C++: RDKit::Conformer::getPositions() –> class std::vector<class RDGeom::Point3D, class std::allocator<class RDGeom::Point3D> > &

getPropIfPresent(*args, **kwargs)

Overloaded function.

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: pyrosetta.rosetta.std.vector_std_string) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, class std::vector<std::string, class std::allocator<std::string > > &) const –> bool

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: int) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, int &) const –> bool

getPropList(*args, **kwargs)

Overloaded function.

  1. getPropList(self: pyrosetta.rosetta.RDKit.RDProps) -> pyrosetta.rosetta.std.vector_std_string

  2. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool) -> pyrosetta.rosetta.std.vector_std_string

  3. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool, includeComputed: bool) -> pyrosetta.rosetta.std.vector_std_string

C++: RDKit::RDProps::getPropList(bool, bool) const –> class std::vector<std::string, class std::allocator<std::string > >

hasOwningMol(self: pyrosetta.rosetta.RDKit.Conformer) → bool

C++: RDKit::Conformer::hasOwningMol() const –> bool

hasProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → bool

C++: RDKit::RDProps::hasProp(const std::string &) const –> bool

is3D(self: pyrosetta.rosetta.RDKit.Conformer) → bool

C++: RDKit::Conformer::is3D() const –> bool

reserve(self: pyrosetta.rosetta.RDKit.Conformer, size: int) → None

C++: RDKit::Conformer::reserve(unsigned int) –> void

resize(self: pyrosetta.rosetta.RDKit.Conformer, size: int) → None

C++: RDKit::Conformer::resize(unsigned int) –> void

set3D(self: pyrosetta.rosetta.RDKit.Conformer, v: bool) → None

C++: RDKit::Conformer::set3D(bool) –> void

setAtomPos(*args, **kwargs)

Overloaded function.

  1. setAtomPos(self: pyrosetta.rosetta.RDKit.Conformer, atomId: int, position: pyrosetta.rosetta.RDGeom.Point3D) -> None

C++: RDKit::Conformer::setAtomPos(unsigned int, const class RDGeom::Point3D &) –> void

  1. setAtomPos(self: pyrosetta.rosetta.RDKit.Conformer, atomId: int, position: pyrosetta.rosetta.RDGeom.Point3D) -> None

C++: RDKit::Conformer::setAtomPos(unsigned int, const class RDGeom::Point3D &) –> void

setId(self: pyrosetta.rosetta.RDKit.Conformer, id: int) → None

C++: RDKit::Conformer::setId(unsigned int) –> void

setProp(*args, **kwargs)

Overloaded function.

  1. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int) -> None

  2. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int, computed: bool) -> None

C++: RDKit::RDProps::setProp(const std::string &, int, bool) const –> void

updateProps(*args, **kwargs)

Overloaded function.

  1. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps) -> None

  2. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps, preserveExisting: bool) -> None

C++: RDKit::RDProps::updateProps(const class RDKit::RDProps &, bool) –> void

class pyrosetta.rosetta.RDKit.Dict

Bases: pybind11_object

class Pair

Bases: pybind11_object

assign(self: pyrosetta.rosetta.RDKit.Dict.Pair, : pyrosetta.rosetta.RDKit.Dict.Pair) → pyrosetta.rosetta.RDKit.Dict.Pair

C++: RDKit::Dict::Pair::operator=(const struct RDKit::Dict::Pair &) –> struct RDKit::Dict::Pair &

property key
property val
assign(self: pyrosetta.rosetta.RDKit.Dict, other: pyrosetta.rosetta.RDKit.Dict) → pyrosetta.rosetta.RDKit.Dict

C++: RDKit::Dict::operator=(const class RDKit::Dict &) –> class RDKit::Dict &

clearVal(self: pyrosetta.rosetta.RDKit.Dict, what: str) → None

C++: RDKit::Dict::clearVal(const std::string &) –> void

getData(self: pyrosetta.rosetta.RDKit.Dict) → pyrosetta.rosetta.std.vector_RDKit_Dict_Pair

C++: RDKit::Dict::getData() –> class std::vector<struct RDKit::Dict::Pair, class std::allocator<struct RDKit::Dict::Pair> > &

getNonPODStatus(self: pyrosetta.rosetta.RDKit.Dict) → bool

C++: RDKit::Dict::getNonPODStatus() –> bool &

getVal(*args, **kwargs)

Overloaded function.

  1. getVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, res: str) -> None

C++: RDKit::Dict::getVal(const std::string &, std::string &) const –> void

  1. getVal(self: pyrosetta.rosetta.RDKit.Dict, what: str) -> str

C++: RDKit::Dict::getVal(const std::string &) const –> std::string

  1. getVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, res: str) -> None

C++: RDKit::Dict::getVal(const std::string &, std::string &) const –> void

getValIfPresent(*args, **kwargs)

Overloaded function.

  1. getValIfPresent(self: pyrosetta.rosetta.RDKit.Dict, what: str, res: pyrosetta.rosetta.std.vector_std_string) -> bool

C++: RDKit::Dict::getValIfPresent(const std::string &, class std::vector<std::string, class std::allocator<std::string > > &) const –> bool

  1. getValIfPresent(self: pyrosetta.rosetta.RDKit.Dict, what: str, res: int) -> bool

C++: RDKit::Dict::getValIfPresent(const std::string &, int &) const –> bool

  1. getValIfPresent(self: pyrosetta.rosetta.RDKit.Dict, what: str, res: str) -> bool

C++: RDKit::Dict::getValIfPresent(const std::string &, std::string &) const –> bool

hasVal(self: pyrosetta.rosetta.RDKit.Dict, what: str) → bool

C++: RDKit::Dict::hasVal(const std::string &) const –> bool

keys(self: pyrosetta.rosetta.RDKit.Dict) → pyrosetta.rosetta.std.vector_std_string

C++: RDKit::Dict::keys() const –> class std::vector<std::string, class std::allocator<std::string > >

reset(self: pyrosetta.rosetta.RDKit.Dict) → None

C++: RDKit::Dict::reset() –> void

setPODVal(*args, **kwargs)

Overloaded function.

  1. setPODVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: bool) -> None

C++: RDKit::Dict::setPODVal(const std::string &, bool) –> void

  1. setPODVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: float) -> None

C++: RDKit::Dict::setPODVal(const std::string &, double) –> void

  1. setPODVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: float) -> None

C++: RDKit::Dict::setPODVal(const std::string &, float) –> void

  1. setPODVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: int) -> None

C++: RDKit::Dict::setPODVal(const std::string &, int) –> void

  1. setPODVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: int) -> None

C++: RDKit::Dict::setPODVal(const std::string &, unsigned int) –> void

setVal(*args, **kwargs)

Overloaded function.

  1. setVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: str) -> None

C++: RDKit::Dict::setVal(const std::string &, std::string &) –> void

  1. setVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: pyrosetta.rosetta.std.vector_std_string) -> None

C++: RDKit::Dict::setVal(const std::string &, class std::vector<std::string, class std::allocator<std::string > > &) –> void

  1. setVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: int) -> None

C++: RDKit::Dict::setVal(const std::string &, int &) –> void

  1. setVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: bool) -> None

C++: RDKit::Dict::setVal(const std::string &, bool) –> void

  1. setVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: float) -> None

C++: RDKit::Dict::setVal(const std::string &, double) –> void

  1. setVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: float) -> None

C++: RDKit::Dict::setVal(const std::string &, float) –> void

  1. setVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: int) -> None

C++: RDKit::Dict::setVal(const std::string &, int) –> void

  1. setVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: int) -> None

C++: RDKit::Dict::setVal(const std::string &, unsigned int) –> void

  1. setVal(self: pyrosetta.rosetta.RDKit.Dict, what: str, val: str) -> None

C++: RDKit::Dict::setVal(const std::string &, const char *) –> void

update(*args, **kwargs)

Overloaded function.

  1. update(self: pyrosetta.rosetta.RDKit.Dict, other: pyrosetta.rosetta.RDKit.Dict) -> None

  2. update(self: pyrosetta.rosetta.RDKit.Dict, other: pyrosetta.rosetta.RDKit.Dict, preserveExisting: bool) -> None

C++: RDKit::Dict::update(const class RDKit::Dict &, bool) –> void

class pyrosetta.rosetta.RDKit.RDProps

Bases: pybind11_object

assign(self: pyrosetta.rosetta.RDKit.RDProps, rhs: pyrosetta.rosetta.RDKit.RDProps) → pyrosetta.rosetta.RDKit.RDProps

C++: RDKit::RDProps::operator=(const class RDKit::RDProps &) –> class RDKit::RDProps &

clear(self: pyrosetta.rosetta.RDKit.RDProps) → None

C++: RDKit::RDProps::clear() –> void

clearComputedProps(self: pyrosetta.rosetta.RDKit.RDProps) → None

C++: RDKit::RDProps::clearComputedProps() const –> void

clearProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → None

C++: RDKit::RDProps::clearProp(const std::string &) const –> void

getDict(self: pyrosetta.rosetta.RDKit.RDProps) → pyrosetta.rosetta.RDKit.Dict

C++: RDKit::RDProps::getDict() –> class RDKit::Dict &

getPropIfPresent(*args, **kwargs)

Overloaded function.

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: pyrosetta.rosetta.std.vector_std_string) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, class std::vector<std::string, class std::allocator<std::string > > &) const –> bool

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: int) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, int &) const –> bool

getPropList(*args, **kwargs)

Overloaded function.

  1. getPropList(self: pyrosetta.rosetta.RDKit.RDProps) -> pyrosetta.rosetta.std.vector_std_string

  2. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool) -> pyrosetta.rosetta.std.vector_std_string

  3. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool, includeComputed: bool) -> pyrosetta.rosetta.std.vector_std_string

C++: RDKit::RDProps::getPropList(bool, bool) const –> class std::vector<std::string, class std::allocator<std::string > >

hasProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → bool

C++: RDKit::RDProps::hasProp(const std::string &) const –> bool

setProp(*args, **kwargs)

Overloaded function.

  1. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int) -> None

  2. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int, computed: bool) -> None

C++: RDKit::RDProps::setProp(const std::string &, int, bool) const –> void

updateProps(*args, **kwargs)

Overloaded function.

  1. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps) -> None

  2. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps, preserveExisting: bool) -> None

C++: RDKit::RDProps::updateProps(const class RDKit::RDProps &, bool) –> void

class pyrosetta.rosetta.RDKit.RDValue

Bases: pybind11_object

assign(self: pyrosetta.rosetta.RDKit.RDValue, : pyrosetta.rosetta.RDKit.RDValue) → pyrosetta.rosetta.RDKit.RDValue

C++: RDKit::RDValue::operator=(const struct RDKit::RDValue &) –> struct RDKit::RDValue &

static cleanup_rdvalue(rdvalue: pyrosetta.rosetta.RDKit.RDValue) → None

C++: RDKit::RDValue::cleanup_rdvalue(struct RDKit::RDValue &) –> void

destroy(self: pyrosetta.rosetta.RDKit.RDValue) → None

C++: RDKit::RDValue::destroy() –> void

getTag(self: pyrosetta.rosetta.RDKit.RDValue) → int

C++: RDKit::RDValue::getTag() const –> short

ptrCast(*args, **kwargs)

Overloaded function.

  1. ptrCast(self: pyrosetta.rosetta.RDKit.RDValue) -> str

C++: RDKit::RDValue::ptrCast() const –> std::string *

  1. ptrCast(self: pyrosetta.rosetta.RDKit.RDValue) -> pyrosetta.rosetta.std.vector_double

C++: RDKit::RDValue::ptrCast() const –> class std::vector<double, class std::allocator<double> > *

  1. ptrCast(self: pyrosetta.rosetta.RDKit.RDValue) -> pyrosetta.rosetta.std.vector_float

C++: RDKit::RDValue::ptrCast() const –> class std::vector<float, class std::allocator<float> > *

  1. ptrCast(self: pyrosetta.rosetta.RDKit.RDValue) -> pyrosetta.rosetta.std.vector_std_string

C++: RDKit::RDValue::ptrCast() const –> class std::vector<std::string, class std::allocator<std::string > > *

  1. ptrCast(self: pyrosetta.rosetta.RDKit.RDValue) -> pyrosetta.rosetta.std.vector_int

C++: RDKit::RDValue::ptrCast() const –> class std::vector<int, class std::allocator<int> > *

  1. ptrCast(self: pyrosetta.rosetta.RDKit.RDValue) -> pyrosetta.rosetta.std.vector_unsigned_int

C++: RDKit::RDValue::ptrCast() const –> class std::vector<unsigned int, class std::allocator<unsigned int> > *

property reserved_tag
property type
property value
class pyrosetta.rosetta.RDKit.ROMol

Bases: RDProps

addConformer(*args, **kwargs)

Overloaded function.

  1. addConformer(self: pyrosetta.rosetta.RDKit.ROMol, conf: pyrosetta.rosetta.RDKit.Conformer) -> int

  2. addConformer(self: pyrosetta.rosetta.RDKit.ROMol, conf: pyrosetta.rosetta.RDKit.Conformer, assignId: bool) -> int

C++: RDKit::ROMol::addConformer(class RDKit::Conformer *, bool) –> unsigned int

assign(self: pyrosetta.rosetta.RDKit.RDProps, rhs: pyrosetta.rosetta.RDKit.RDProps) → pyrosetta.rosetta.RDKit.RDProps

C++: RDKit::RDProps::operator=(const class RDKit::RDProps &) –> class RDKit::RDProps &

clear(self: pyrosetta.rosetta.RDKit.RDProps) → None

C++: RDKit::RDProps::clear() –> void

clearAllAtomBookmarks(self: pyrosetta.rosetta.RDKit.ROMol) → None

C++: RDKit::ROMol::clearAllAtomBookmarks() –> void

clearAllBondBookmarks(self: pyrosetta.rosetta.RDKit.ROMol) → None

C++: RDKit::ROMol::clearAllBondBookmarks() –> void

clearAtomBookmark(*args, **kwargs)

Overloaded function.

  1. clearAtomBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) -> None

C++: RDKit::ROMol::clearAtomBookmark(int) –> void

  1. clearAtomBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int, atom: pyrosetta.rosetta.RDKit.Atom) -> None

C++: RDKit::ROMol::clearAtomBookmark(int, const class RDKit::Atom *) –> void

clearBondBookmark(*args, **kwargs)

Overloaded function.

  1. clearBondBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) -> None

C++: RDKit::ROMol::clearBondBookmark(int) –> void

  1. clearBondBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int, bond: pyrosetta.rosetta.RDKit.Bond) -> None

C++: RDKit::ROMol::clearBondBookmark(int, const class RDKit::Bond *) –> void

clearComputedProps(*args, **kwargs)

Overloaded function.

  1. clearComputedProps(self: pyrosetta.rosetta.RDKit.ROMol) -> None

  2. clearComputedProps(self: pyrosetta.rosetta.RDKit.ROMol, includeRings: bool) -> None

C++: RDKit::ROMol::clearComputedProps(bool) const –> void

clearConformers(self: pyrosetta.rosetta.RDKit.ROMol) → None

C++: RDKit::ROMol::clearConformers() –> void

clearProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → None

C++: RDKit::RDProps::clearProp(const std::string &) const –> void

debugMol(self: pyrosetta.rosetta.RDKit.ROMol, str: pyrosetta.rosetta.std.ostream) → None

C++: RDKit::ROMol::debugMol(std::ostream &) const –> void

getAllAtomsWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.std.list_RDKit_Atom__star__t

C++: RDKit::ROMol::getAllAtomsWithBookmark(int) –> class std::list<class RDKit::Atom *, class std::allocator<class RDKit::Atom *> > &

getAllBondsWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.std.list_RDKit_Bond__star__t

C++: RDKit::ROMol::getAllBondsWithBookmark(int) –> class std::list<class RDKit::Bond *, class std::allocator<class RDKit::Bond *> > &

getAtomDegree(self: pyrosetta.rosetta.RDKit.ROMol, at: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::ROMol::getAtomDegree(const class RDKit::Atom *) const –> unsigned int

getAtomWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.RDKit.Atom

C++: RDKit::ROMol::getAtomWithBookmark(int) –> class RDKit::Atom *

getAtomWithIdx(*args, **kwargs)

Overloaded function.

  1. getAtomWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Atom

C++: RDKit::ROMol::getAtomWithIdx(const unsigned int) –> class RDKit::Atom *

  1. getAtomWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Atom

C++: RDKit::ROMol::getAtomWithIdx(const unsigned int) const –> const class RDKit::Atom *

  1. getAtomWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Atom

C++: RDKit::ROMol::getAtomWithIdx(unsigned int) –> class RDKit::Atom *

getBondBetweenAtoms(*args, **kwargs)

Overloaded function.

  1. getBondBetweenAtoms(self: pyrosetta.rosetta.RDKit.ROMol, idx1: int, idx2: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondBetweenAtoms(const unsigned int, const unsigned int) –> class RDKit::Bond *

  1. getBondBetweenAtoms(self: pyrosetta.rosetta.RDKit.ROMol, idx1: int, idx2: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondBetweenAtoms(const unsigned int, const unsigned int) const –> const class RDKit::Bond *

  1. getBondBetweenAtoms(self: pyrosetta.rosetta.RDKit.ROMol, idx1: int, idx2: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondBetweenAtoms(unsigned int, unsigned int) –> class RDKit::Bond *

getBondWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondWithBookmark(int) –> class RDKit::Bond *

getBondWithIdx(*args, **kwargs)

Overloaded function.

  1. getBondWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondWithIdx(const unsigned int) –> class RDKit::Bond *

  1. getBondWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondWithIdx(const unsigned int) const –> const class RDKit::Bond *

  1. getBondWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondWithIdx(unsigned int) –> class RDKit::Bond *

getConformer(*args, **kwargs)

Overloaded function.

  1. getConformer(self: pyrosetta.rosetta.RDKit.ROMol) -> pyrosetta.rosetta.RDKit.Conformer

  2. getConformer(self: pyrosetta.rosetta.RDKit.ROMol, id: int) -> pyrosetta.rosetta.RDKit.Conformer

C++: RDKit::ROMol::getConformer(int) –> class RDKit::Conformer &

getDict(self: pyrosetta.rosetta.RDKit.RDProps) → pyrosetta.rosetta.RDKit.Dict

C++: RDKit::RDProps::getDict() –> class RDKit::Dict &

getNumAtoms(*args, **kwargs)

Overloaded function.

  1. getNumAtoms(self: pyrosetta.rosetta.RDKit.ROMol) -> int

C++: RDKit::ROMol::getNumAtoms() const –> unsigned int

  1. getNumAtoms(self: pyrosetta.rosetta.RDKit.ROMol, onlyExplicit: bool) -> int

C++: RDKit::ROMol::getNumAtoms(bool) const –> unsigned int

getNumBonds(*args, **kwargs)

Overloaded function.

  1. getNumBonds(self: pyrosetta.rosetta.RDKit.ROMol) -> int

  2. getNumBonds(self: pyrosetta.rosetta.RDKit.ROMol, onlyHeavy: bool) -> int

C++: RDKit::ROMol::getNumBonds(bool) const –> unsigned int

getNumConformers(self: pyrosetta.rosetta.RDKit.ROMol) → int

C++: RDKit::ROMol::getNumConformers() const –> unsigned int

getNumHeavyAtoms(self: pyrosetta.rosetta.RDKit.ROMol) → int

C++: RDKit::ROMol::getNumHeavyAtoms() const –> unsigned int

getPropIfPresent(*args, **kwargs)

Overloaded function.

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: pyrosetta.rosetta.std.vector_std_string) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, class std::vector<std::string, class std::allocator<std::string > > &) const –> bool

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: int) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, int &) const –> bool

getPropList(*args, **kwargs)

Overloaded function.

  1. getPropList(self: pyrosetta.rosetta.RDKit.RDProps) -> pyrosetta.rosetta.std.vector_std_string

  2. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool) -> pyrosetta.rosetta.std.vector_std_string

  3. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool, includeComputed: bool) -> pyrosetta.rosetta.std.vector_std_string

C++: RDKit::RDProps::getPropList(bool, bool) const –> class std::vector<std::string, class std::allocator<std::string > >

getRingInfo(self: pyrosetta.rosetta.RDKit.ROMol) → RDKit::RingInfo

C++: RDKit::ROMol::getRingInfo() const –> class RDKit::RingInfo *

getUniqueAtomWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.RDKit.Atom

C++: RDKit::ROMol::getUniqueAtomWithBookmark(int) –> class RDKit::Atom *

getUniqueBondWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getUniqueBondWithBookmark(int) –> class RDKit::Bond *

hasAtomBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → bool

C++: RDKit::ROMol::hasAtomBookmark(int) const –> bool

hasBondBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → bool

C++: RDKit::ROMol::hasBondBookmark(int) const –> bool

hasProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → bool

C++: RDKit::RDProps::hasProp(const std::string &) const –> bool

needsUpdatePropertyCache(self: pyrosetta.rosetta.RDKit.ROMol) → bool

C++: RDKit::ROMol::needsUpdatePropertyCache() const –> bool

removeConformer(self: pyrosetta.rosetta.RDKit.ROMol, id: int) → None

C++: RDKit::ROMol::removeConformer(unsigned int) –> void

replaceAtomBookmark(self: pyrosetta.rosetta.RDKit.ROMol, at: pyrosetta.rosetta.RDKit.Atom, mark: int) → None

C++: RDKit::ROMol::replaceAtomBookmark(class RDKit::Atom *, int) –> void

setAtomBookmark(self: pyrosetta.rosetta.RDKit.ROMol, at: pyrosetta.rosetta.RDKit.Atom, mark: int) → None

C++: RDKit::ROMol::setAtomBookmark(class RDKit::Atom *, int) –> void

setBondBookmark(self: pyrosetta.rosetta.RDKit.ROMol, bond: pyrosetta.rosetta.RDKit.Bond, mark: int) → None

C++: RDKit::ROMol::setBondBookmark(class RDKit::Bond *, int) –> void

setProp(*args, **kwargs)

Overloaded function.

  1. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int) -> None

  2. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int, computed: bool) -> None

C++: RDKit::RDProps::setProp(const std::string &, int, bool) const –> void

updatePropertyCache(*args, **kwargs)

Overloaded function.

  1. updatePropertyCache(self: pyrosetta.rosetta.RDKit.ROMol) -> None

  2. updatePropertyCache(self: pyrosetta.rosetta.RDKit.ROMol, strict: bool) -> None

C++: RDKit::ROMol::updatePropertyCache(bool) –> void

updateProps(*args, **kwargs)

Overloaded function.

  1. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps) -> None

  2. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps, preserveExisting: bool) -> None

C++: RDKit::RDProps::updateProps(const class RDKit::RDProps &, bool) –> void

class pyrosetta.rosetta.RDKit.RWMol

Bases: ROMol

addAtom(*args, **kwargs)

Overloaded function.

  1. addAtom(self: pyrosetta.rosetta.RDKit.RWMol) -> int

  2. addAtom(self: pyrosetta.rosetta.RDKit.RWMol, updateLabel: bool) -> int

C++: RDKit::RWMol::addAtom(bool) –> unsigned int

  1. addAtom(self: pyrosetta.rosetta.RDKit.RWMol, atom: pyrosetta.rosetta.RDKit.Atom) -> int

  2. addAtom(self: pyrosetta.rosetta.RDKit.RWMol, atom: pyrosetta.rosetta.RDKit.Atom, updateLabel: bool) -> int

  3. addAtom(self: pyrosetta.rosetta.RDKit.RWMol, atom: pyrosetta.rosetta.RDKit.Atom, updateLabel: bool, takeOwnership: bool) -> int

C++: RDKit::RWMol::addAtom(class RDKit::Atom *, bool, bool) –> unsigned int

addBond(*args, **kwargs)

Overloaded function.

  1. addBond(self: pyrosetta.rosetta.RDKit.RWMol, beginAtomIdx: int, endAtomIdx: int) -> int

  2. addBond(self: pyrosetta.rosetta.RDKit.RWMol, beginAtomIdx: int, endAtomIdx: int, order: RDKit::Bond::BondType) -> int

C++: RDKit::RWMol::addBond(unsigned int, unsigned int, RDKit::Bond::BondType) –> unsigned int

  1. addBond(self: pyrosetta.rosetta.RDKit.RWMol, beginAtom: pyrosetta.rosetta.RDKit.Atom, endAtom: pyrosetta.rosetta.RDKit.Atom) -> int

  2. addBond(self: pyrosetta.rosetta.RDKit.RWMol, beginAtom: pyrosetta.rosetta.RDKit.Atom, endAtom: pyrosetta.rosetta.RDKit.Atom, order: RDKit::Bond::BondType) -> int

C++: RDKit::RWMol::addBond(class RDKit::Atom *, class RDKit::Atom *, RDKit::Bond::BondType) –> unsigned int

  1. addBond(self: pyrosetta.rosetta.RDKit.RWMol, bond: pyrosetta.rosetta.RDKit.Bond) -> int

  2. addBond(self: pyrosetta.rosetta.RDKit.RWMol, bond: pyrosetta.rosetta.RDKit.Bond, takeOwnership: bool) -> int

C++: RDKit::RWMol::addBond(class RDKit::Bond *, bool) –> unsigned int

addConformer(*args, **kwargs)

Overloaded function.

  1. addConformer(self: pyrosetta.rosetta.RDKit.ROMol, conf: pyrosetta.rosetta.RDKit.Conformer) -> int

  2. addConformer(self: pyrosetta.rosetta.RDKit.ROMol, conf: pyrosetta.rosetta.RDKit.Conformer, assignId: bool) -> int

C++: RDKit::ROMol::addConformer(class RDKit::Conformer *, bool) –> unsigned int

assign(self: pyrosetta.rosetta.RDKit.RWMol, : pyrosetta.rosetta.RDKit.RWMol) → pyrosetta.rosetta.RDKit.RWMol

C++: RDKit::RWMol::operator=(const class RDKit::RWMol &) –> class RDKit::RWMol &

beginBatchEdit(self: pyrosetta.rosetta.RDKit.RWMol) → None

C++: RDKit::RWMol::beginBatchEdit() –> void

clear(self: pyrosetta.rosetta.RDKit.RWMol) → None

C++: RDKit::RWMol::clear() –> void

clearAllAtomBookmarks(self: pyrosetta.rosetta.RDKit.ROMol) → None

C++: RDKit::ROMol::clearAllAtomBookmarks() –> void

clearAllBondBookmarks(self: pyrosetta.rosetta.RDKit.ROMol) → None

C++: RDKit::ROMol::clearAllBondBookmarks() –> void

clearAtomBookmark(*args, **kwargs)

Overloaded function.

  1. clearAtomBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) -> None

C++: RDKit::ROMol::clearAtomBookmark(int) –> void

  1. clearAtomBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int, atom: pyrosetta.rosetta.RDKit.Atom) -> None

C++: RDKit::ROMol::clearAtomBookmark(int, const class RDKit::Atom *) –> void

clearBondBookmark(*args, **kwargs)

Overloaded function.

  1. clearBondBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) -> None

C++: RDKit::ROMol::clearBondBookmark(int) –> void

  1. clearBondBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int, bond: pyrosetta.rosetta.RDKit.Bond) -> None

C++: RDKit::ROMol::clearBondBookmark(int, const class RDKit::Bond *) –> void

clearComputedProps(*args, **kwargs)

Overloaded function.

  1. clearComputedProps(self: pyrosetta.rosetta.RDKit.ROMol) -> None

  2. clearComputedProps(self: pyrosetta.rosetta.RDKit.ROMol, includeRings: bool) -> None

C++: RDKit::ROMol::clearComputedProps(bool) const –> void

clearConformers(self: pyrosetta.rosetta.RDKit.ROMol) → None

C++: RDKit::ROMol::clearConformers() –> void

clearProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → None

C++: RDKit::RDProps::clearProp(const std::string &) const –> void

commitBatchEdit(self: pyrosetta.rosetta.RDKit.RWMol) → None

C++: RDKit::RWMol::commitBatchEdit() –> void

createPartialBond(*args, **kwargs)

Overloaded function.

  1. createPartialBond(self: pyrosetta.rosetta.RDKit.RWMol, beginAtomIdx: int) -> pyrosetta.rosetta.RDKit.Bond

  2. createPartialBond(self: pyrosetta.rosetta.RDKit.RWMol, beginAtomIdx: int, order: RDKit::Bond::BondType) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::RWMol::createPartialBond(unsigned int, RDKit::Bond::BondType) –> class RDKit::Bond *

debugMol(self: pyrosetta.rosetta.RDKit.ROMol, str: pyrosetta.rosetta.std.ostream) → None

C++: RDKit::ROMol::debugMol(std::ostream &) const –> void

finishPartialBond(*args, **kwargs)

Overloaded function.

  1. finishPartialBond(self: pyrosetta.rosetta.RDKit.RWMol, endAtomIdx: int, bondBookmark: int) -> int

  2. finishPartialBond(self: pyrosetta.rosetta.RDKit.RWMol, endAtomIdx: int, bondBookmark: int, order: RDKit::Bond::BondType) -> int

C++: RDKit::RWMol::finishPartialBond(unsigned int, int, RDKit::Bond::BondType) –> unsigned int

getActiveAtom(self: pyrosetta.rosetta.RDKit.RWMol) → pyrosetta.rosetta.RDKit.Atom

C++: RDKit::RWMol::getActiveAtom() –> class RDKit::Atom *

getAllAtomsWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.std.list_RDKit_Atom__star__t

C++: RDKit::ROMol::getAllAtomsWithBookmark(int) –> class std::list<class RDKit::Atom *, class std::allocator<class RDKit::Atom *> > &

getAllBondsWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.std.list_RDKit_Bond__star__t

C++: RDKit::ROMol::getAllBondsWithBookmark(int) –> class std::list<class RDKit::Bond *, class std::allocator<class RDKit::Bond *> > &

getAtomDegree(self: pyrosetta.rosetta.RDKit.ROMol, at: pyrosetta.rosetta.RDKit.Atom) → int

C++: RDKit::ROMol::getAtomDegree(const class RDKit::Atom *) const –> unsigned int

getAtomWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.RDKit.Atom

C++: RDKit::ROMol::getAtomWithBookmark(int) –> class RDKit::Atom *

getAtomWithIdx(*args, **kwargs)

Overloaded function.

  1. getAtomWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Atom

C++: RDKit::ROMol::getAtomWithIdx(const unsigned int) –> class RDKit::Atom *

  1. getAtomWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Atom

C++: RDKit::ROMol::getAtomWithIdx(const unsigned int) const –> const class RDKit::Atom *

  1. getAtomWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Atom

C++: RDKit::ROMol::getAtomWithIdx(unsigned int) –> class RDKit::Atom *

getBondBetweenAtoms(*args, **kwargs)

Overloaded function.

  1. getBondBetweenAtoms(self: pyrosetta.rosetta.RDKit.ROMol, idx1: int, idx2: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondBetweenAtoms(const unsigned int, const unsigned int) –> class RDKit::Bond *

  1. getBondBetweenAtoms(self: pyrosetta.rosetta.RDKit.ROMol, idx1: int, idx2: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondBetweenAtoms(const unsigned int, const unsigned int) const –> const class RDKit::Bond *

  1. getBondBetweenAtoms(self: pyrosetta.rosetta.RDKit.ROMol, idx1: int, idx2: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondBetweenAtoms(unsigned int, unsigned int) –> class RDKit::Bond *

getBondWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondWithBookmark(int) –> class RDKit::Bond *

getBondWithIdx(*args, **kwargs)

Overloaded function.

  1. getBondWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondWithIdx(const unsigned int) –> class RDKit::Bond *

  1. getBondWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondWithIdx(const unsigned int) const –> const class RDKit::Bond *

  1. getBondWithIdx(self: pyrosetta.rosetta.RDKit.ROMol, idx: int) -> pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getBondWithIdx(unsigned int) –> class RDKit::Bond *

getConformer(*args, **kwargs)

Overloaded function.

  1. getConformer(self: pyrosetta.rosetta.RDKit.ROMol) -> pyrosetta.rosetta.RDKit.Conformer

  2. getConformer(self: pyrosetta.rosetta.RDKit.ROMol, id: int) -> pyrosetta.rosetta.RDKit.Conformer

C++: RDKit::ROMol::getConformer(int) –> class RDKit::Conformer &

getDict(self: pyrosetta.rosetta.RDKit.RDProps) → pyrosetta.rosetta.RDKit.Dict

C++: RDKit::RDProps::getDict() –> class RDKit::Dict &

getLastAtom(self: pyrosetta.rosetta.RDKit.RWMol) → pyrosetta.rosetta.RDKit.Atom

C++: RDKit::RWMol::getLastAtom() –> class RDKit::Atom *

getNumAtoms(*args, **kwargs)

Overloaded function.

  1. getNumAtoms(self: pyrosetta.rosetta.RDKit.ROMol) -> int

C++: RDKit::ROMol::getNumAtoms() const –> unsigned int

  1. getNumAtoms(self: pyrosetta.rosetta.RDKit.ROMol, onlyExplicit: bool) -> int

C++: RDKit::ROMol::getNumAtoms(bool) const –> unsigned int

getNumBonds(*args, **kwargs)

Overloaded function.

  1. getNumBonds(self: pyrosetta.rosetta.RDKit.ROMol) -> int

  2. getNumBonds(self: pyrosetta.rosetta.RDKit.ROMol, onlyHeavy: bool) -> int

C++: RDKit::ROMol::getNumBonds(bool) const –> unsigned int

getNumConformers(self: pyrosetta.rosetta.RDKit.ROMol) → int

C++: RDKit::ROMol::getNumConformers() const –> unsigned int

getNumHeavyAtoms(self: pyrosetta.rosetta.RDKit.ROMol) → int

C++: RDKit::ROMol::getNumHeavyAtoms() const –> unsigned int

getPropIfPresent(*args, **kwargs)

Overloaded function.

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: pyrosetta.rosetta.std.vector_std_string) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, class std::vector<std::string, class std::allocator<std::string > > &) const –> bool

  1. getPropIfPresent(self: pyrosetta.rosetta.RDKit.RDProps, key: str, res: int) -> bool

C++: RDKit::RDProps::getPropIfPresent(const std::string &, int &) const –> bool

getPropList(*args, **kwargs)

Overloaded function.

  1. getPropList(self: pyrosetta.rosetta.RDKit.RDProps) -> pyrosetta.rosetta.std.vector_std_string

  2. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool) -> pyrosetta.rosetta.std.vector_std_string

  3. getPropList(self: pyrosetta.rosetta.RDKit.RDProps, includePrivate: bool, includeComputed: bool) -> pyrosetta.rosetta.std.vector_std_string

C++: RDKit::RDProps::getPropList(bool, bool) const –> class std::vector<std::string, class std::allocator<std::string > >

getRingInfo(self: pyrosetta.rosetta.RDKit.ROMol) → RDKit::RingInfo

C++: RDKit::ROMol::getRingInfo() const –> class RDKit::RingInfo *

getUniqueAtomWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.RDKit.Atom

C++: RDKit::ROMol::getUniqueAtomWithBookmark(int) –> class RDKit::Atom *

getUniqueBondWithBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → pyrosetta.rosetta.RDKit.Bond

C++: RDKit::ROMol::getUniqueBondWithBookmark(int) –> class RDKit::Bond *

hasAtomBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → bool

C++: RDKit::ROMol::hasAtomBookmark(int) const –> bool

hasBondBookmark(self: pyrosetta.rosetta.RDKit.ROMol, mark: int) → bool

C++: RDKit::ROMol::hasBondBookmark(int) const –> bool

hasProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str) → bool

C++: RDKit::RDProps::hasProp(const std::string &) const –> bool

insertMol(self: pyrosetta.rosetta.RDKit.RWMol, other: pyrosetta.rosetta.RDKit.ROMol) → None

C++: RDKit::RWMol::insertMol(const class RDKit::ROMol &) –> void

needsUpdatePropertyCache(self: pyrosetta.rosetta.RDKit.ROMol) → bool

C++: RDKit::ROMol::needsUpdatePropertyCache() const –> bool

removeAtom(*args, **kwargs)

Overloaded function.

  1. removeAtom(self: pyrosetta.rosetta.RDKit.RWMol, idx: int) -> None

C++: RDKit::RWMol::removeAtom(unsigned int) –> void

  1. removeAtom(self: pyrosetta.rosetta.RDKit.RWMol, atom: pyrosetta.rosetta.RDKit.Atom) -> None

C++: RDKit::RWMol::removeAtom(class RDKit::Atom *) –> void

removeBond(self: pyrosetta.rosetta.RDKit.RWMol, beginAtomIdx: int, endAtomIdx: int) → None

C++: RDKit::RWMol::removeBond(unsigned int, unsigned int) –> void

removeConformer(self: pyrosetta.rosetta.RDKit.ROMol, id: int) → None

C++: RDKit::ROMol::removeConformer(unsigned int) –> void

replaceAtom(*args, **kwargs)

Overloaded function.

  1. replaceAtom(self: pyrosetta.rosetta.RDKit.RWMol, idx: int, atom: pyrosetta.rosetta.RDKit.Atom) -> None

  2. replaceAtom(self: pyrosetta.rosetta.RDKit.RWMol, idx: int, atom: pyrosetta.rosetta.RDKit.Atom, updateLabel: bool) -> None

  3. replaceAtom(self: pyrosetta.rosetta.RDKit.RWMol, idx: int, atom: pyrosetta.rosetta.RDKit.Atom, updateLabel: bool, preserveProps: bool) -> None

C++: RDKit::RWMol::replaceAtom(unsigned int, class RDKit::Atom *, bool, bool) –> void

replaceAtomBookmark(self: pyrosetta.rosetta.RDKit.ROMol, at: pyrosetta.rosetta.RDKit.Atom, mark: int) → None

C++: RDKit::ROMol::replaceAtomBookmark(class RDKit::Atom *, int) –> void

replaceBond(*args, **kwargs)

Overloaded function.

  1. replaceBond(self: pyrosetta.rosetta.RDKit.RWMol, idx: int, bond: pyrosetta.rosetta.RDKit.Bond) -> None

  2. replaceBond(self: pyrosetta.rosetta.RDKit.RWMol, idx: int, bond: pyrosetta.rosetta.RDKit.Bond, preserveProps: bool) -> None

C++: RDKit::RWMol::replaceBond(unsigned int, class RDKit::Bond *, bool) –> void

rollbackBatchEdit(self: pyrosetta.rosetta.RDKit.RWMol) → None

C++: RDKit::RWMol::rollbackBatchEdit() –> void

setActiveAtom(*args, **kwargs)

Overloaded function.

  1. setActiveAtom(self: pyrosetta.rosetta.RDKit.RWMol, atom: pyrosetta.rosetta.RDKit.Atom) -> None

C++: RDKit::RWMol::setActiveAtom(class RDKit::Atom *) –> void

  1. setActiveAtom(self: pyrosetta.rosetta.RDKit.RWMol, idx: int) -> None

C++: RDKit::RWMol::setActiveAtom(unsigned int) –> void

setAtomBookmark(self: pyrosetta.rosetta.RDKit.ROMol, at: pyrosetta.rosetta.RDKit.Atom, mark: int) → None

C++: RDKit::ROMol::setAtomBookmark(class RDKit::Atom *, int) –> void

setBondBookmark(self: pyrosetta.rosetta.RDKit.ROMol, bond: pyrosetta.rosetta.RDKit.Bond, mark: int) → None

C++: RDKit::ROMol::setBondBookmark(class RDKit::Bond *, int) –> void

setProp(*args, **kwargs)

Overloaded function.

  1. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int) -> None

  2. setProp(self: pyrosetta.rosetta.RDKit.RDProps, key: str, val: int, computed: bool) -> None

C++: RDKit::RDProps::setProp(const std::string &, int, bool) const –> void

updatePropertyCache(*args, **kwargs)

Overloaded function.

  1. updatePropertyCache(self: pyrosetta.rosetta.RDKit.ROMol) -> None

  2. updatePropertyCache(self: pyrosetta.rosetta.RDKit.ROMol, strict: bool) -> None

C++: RDKit::ROMol::updatePropertyCache(bool) –> void

updateProps(*args, **kwargs)

Overloaded function.

  1. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps) -> None

  2. updateProps(self: pyrosetta.rosetta.RDKit.RDProps, source: pyrosetta.rosetta.RDKit.RDProps, preserveExisting: bool) -> None

C++: RDKit::RDProps::updateProps(const class RDKit::RDProps &, bool) –> void

class pyrosetta.rosetta.RDKit.RingInfo

Bases: pybind11_object

addRing(self: pyrosetta.rosetta.RDKit.RingInfo, atomIndices: pyrosetta.rosetta.std.vector_int, bondIndices: pyrosetta.rosetta.std.vector_int) → int

C++: RDKit::RingInfo::addRing(const class std::vector<int, class std::allocator<int> > &, const class std::vector<int, class std::allocator<int> > &) –> unsigned int

atomRingSizes(self: pyrosetta.rosetta.RDKit.RingInfo, idx: int) → pyrosetta.rosetta.std.vector_int

C++: RDKit::RingInfo::atomRingSizes(unsigned int) const –> class std::vector<int, class std::allocator<int> >

atomRings(self: pyrosetta.rosetta.RDKit.RingInfo) → pyrosetta.rosetta.std.vector_std_vector_int_t

C++: RDKit::RingInfo::atomRings() const –> const class std::vector<class std::vector<int, class std::allocator<int> >, class std::allocator<class std::vector<int, class std::allocator<int> > > > &

bondRingSizes(self: pyrosetta.rosetta.RDKit.RingInfo, idx: int) → pyrosetta.rosetta.std.vector_int

C++: RDKit::RingInfo::bondRingSizes(unsigned int) const –> class std::vector<int, class std::allocator<int> >

bondRings(self: pyrosetta.rosetta.RDKit.RingInfo) → pyrosetta.rosetta.std.vector_std_vector_int_t

C++: RDKit::RingInfo::bondRings() const –> const class std::vector<class std::vector<int, class std::allocator<int> >, class std::allocator<class std::vector<int, class std::allocator<int> > > > &

initialize(self: pyrosetta.rosetta.RDKit.RingInfo) → None

C++: RDKit::RingInfo::initialize() –> void

isAtomInRingOfSize(self: pyrosetta.rosetta.RDKit.RingInfo, idx: int, size: int) → bool

C++: RDKit::RingInfo::isAtomInRingOfSize(unsigned int, unsigned int) const –> bool

isBondInRingOfSize(self: pyrosetta.rosetta.RDKit.RingInfo, idx: int, size: int) → bool

C++: RDKit::RingInfo::isBondInRingOfSize(unsigned int, unsigned int) const –> bool

isInitialized(self: pyrosetta.rosetta.RDKit.RingInfo) → bool

C++: RDKit::RingInfo::isInitialized() const –> bool

minAtomRingSize(self: pyrosetta.rosetta.RDKit.RingInfo, idx: int) → int

C++: RDKit::RingInfo::minAtomRingSize(unsigned int) const –> unsigned int

minBondRingSize(self: pyrosetta.rosetta.RDKit.RingInfo, idx: int) → int

C++: RDKit::RingInfo::minBondRingSize(unsigned int) const –> unsigned int

numAtomRings(self: pyrosetta.rosetta.RDKit.RingInfo, idx: int) → int

C++: RDKit::RingInfo::numAtomRings(unsigned int) const –> unsigned int

numBondRings(self: pyrosetta.rosetta.RDKit.RingInfo, idx: int) → int

C++: RDKit::RingInfo::numBondRings(unsigned int) const –> unsigned int

numRings(self: pyrosetta.rosetta.RDKit.RingInfo) → int

C++: RDKit::RingInfo::numRings() const –> unsigned int

reset(self: pyrosetta.rosetta.RDKit.RingInfo) → None

C++: RDKit::RingInfo::reset() –> void