RDKit
Open-source cheminformatics and machine learning.
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RDKit::RWMol Member List

This is the complete list of members for RDKit::RWMol, including all inherited members.

addAtom(bool updateLabel=true)RDKit::RWMol
addAtom(Atom *atom, bool updateLabel=true, bool takeOwnership=false)RDKit::RWMolinline
addBond(unsigned int beginAtomIdx, unsigned int endAtomIdx, Bond::BondType order=Bond::UNSPECIFIED)RDKit::RWMol
addBond(Atom *beginAtom, Atom *endAtom, Bond::BondType order=Bond::UNSPECIFIED)RDKit::RWMol
addBond(Bond *bond, bool takeOwnership=false)RDKit::RWMolinline
addConformer(Conformer *conf, bool assignId=false)RDKit::ROMol
atomBonds(Atom const *at) constRDKit::ROMolinline
atomBonds(Atom const *at)RDKit::ROMolinline
atomNeighbors(Atom const *at) constRDKit::ROMolinline
atomNeighbors(Atom const *at)RDKit::ROMolinline
atoms()RDKit::ROMolinline
atoms() constRDKit::ROMolinline
beginAromaticAtoms()RDKit::ROMol
beginAromaticAtoms() constRDKit::ROMol
beginAtoms()RDKit::ROMol
beginAtoms() constRDKit::ROMol
beginBatchEdit()RDKit::RWMol
beginBonds()RDKit::ROMol
beginBonds() constRDKit::ROMol
beginConformers()RDKit::ROMolinline
beginConformers() constRDKit::ROMolinline
beginHeteros()RDKit::ROMol
beginHeteros() constRDKit::ROMol
beginMatchingAtoms(bool(*query)(Atom *))RDKit::ROMol
beginMatchingAtoms(bool(*query)(const Atom *)) constRDKit::ROMol
beginQueryAtoms(QueryAtom const *query)RDKit::ROMol
beginQueryAtoms(QueryAtom const *) constRDKit::ROMol
bonds()RDKit::ROMolinline
bonds() constRDKit::ROMolinline
clear()RDKit::RWMolinline
clearAllAtomBookmarks()RDKit::ROMolinline
clearAllBondBookmarks()RDKit::ROMolinline
clearAtomBookmark(int mark)RDKit::ROMol
clearAtomBookmark(int mark, const Atom *atom)RDKit::ROMol
clearBondBookmark(int mark)RDKit::ROMol
clearBondBookmark(int mark, const Bond *bond)RDKit::ROMol
clearComputedProps(bool includeRings=true) constRDKit::ROMol
RDKit::RDProps::clearComputedProps() constRDKit::RDPropsinline
clearConformers()RDKit::ROMolinline
clearProp(const std::string &key) constRDKit::RDPropsinline
commitBatchEdit()RDKit::RWMol
createPartialBond(unsigned int beginAtomIdx, Bond::BondType order=Bond::UNSPECIFIED)RDKit::RWMol
d_propsRDKit::RDPropsmutableprotected
debugMol(std::ostream &str) constRDKit::ROMol
endAromaticAtoms()RDKit::ROMol
endAromaticAtoms() constRDKit::ROMol
endAtoms()RDKit::ROMol
endAtoms() constRDKit::ROMol
endBonds()RDKit::ROMol
endBonds() constRDKit::ROMol
endConformers()RDKit::ROMolinline
endConformers() constRDKit::ROMolinline
endHeteros()RDKit::ROMol
endHeteros() constRDKit::ROMol
endMatchingAtoms()RDKit::ROMol
endMatchingAtoms() constRDKit::ROMol
endQueryAtoms()RDKit::ROMol
endQueryAtoms() constRDKit::ROMol
finishPartialBond(unsigned int endAtomIdx, int bondBookmark, Bond::BondType order=Bond::UNSPECIFIED)RDKit::RWMol
getActiveAtom()RDKit::RWMol
getAllAtomsWithBookmark(int mark)RDKit::ROMol
getAllBondsWithBookmark(int mark)RDKit::ROMol
getAtomBonds(Atom const *at) constRDKit::ROMol
getAtomBookmarks()RDKit::ROMolinline
getAtomDegree(const Atom *at) constRDKit::ROMol
getAtomNeighbors(Atom const *at) constRDKit::ROMol
getAtomWithBookmark(int mark)RDKit::ROMol
getAtomWithIdx(unsigned int idx)RDKit::ROMol
getAtomWithIdx(unsigned int idx) constRDKit::ROMol
getAtomWithIdx(const U idx)RDKit::ROMolinline
getAtomWithIdx(const U idx) constRDKit::ROMolinline
getBondBetweenAtoms(unsigned int idx1, unsigned int idx2)RDKit::ROMol
getBondBetweenAtoms(unsigned int idx1, unsigned int idx2) constRDKit::ROMol
getBondBetweenAtoms(const U idx1, const V idx2)RDKit::ROMolinline
getBondBetweenAtoms(const U idx1, const V idx2) constRDKit::ROMolinline
getBondBookmarks()RDKit::ROMolinline
getBondWithBookmark(int mark)RDKit::ROMol
getBondWithIdx(unsigned int idx)RDKit::ROMol
getBondWithIdx(unsigned int idx) constRDKit::ROMol
getBondWithIdx(const U idx)RDKit::ROMolinline
getBondWithIdx(const U idx) constRDKit::ROMolinline
getConformer(int id=-1) constRDKit::ROMol
getConformer(int id=-1)RDKit::ROMol
getDict() constRDKit::RDPropsinline
getDict()RDKit::RDPropsinline
getEdges()RDKit::ROMol
getEdges() constRDKit::ROMol
getLastAtom()RDKit::RWMolinline
getNumAtoms() constRDKit::ROMolinline
getNumAtoms(bool onlyExplicit) constRDKit::ROMol
getNumBonds(bool onlyHeavy=1) constRDKit::ROMol
getNumConformers() constRDKit::ROMolinline
getNumHeavyAtoms() constRDKit::ROMol
getProp(const std::string &key, T &res) constRDKit::RDPropsinline
getProp(const std::string &key) constRDKit::RDPropsinline
getPropIfPresent(const std::string &key, T &res) constRDKit::RDPropsinline
getPropList(bool includePrivate=true, bool includeComputed=true) constRDKit::RDPropsinline
getRingInfo() constRDKit::ROMolinline
getStereoGroups() constRDKit::ROMolinline
getTopology() constRDKit::ROMolinline
getUniqueAtomWithBookmark(int mark)RDKit::ROMol
getUniqueBondWithBookmark(int mark)RDKit::ROMol
getVertices()RDKit::ROMol
getVertices() constRDKit::ROMol
hasAtomBookmark(int mark) constRDKit::ROMolinline
hasBondBookmark(int mark) constRDKit::ROMolinline
hasProp(const std::string &key) constRDKit::RDPropsinline
hasQuery() constRDKit::ROMol
insertMol(const ROMol &other)RDKit::RWMol
needsUpdatePropertyCache() constRDKit::ROMol
numBondsRDKit::ROMolprotected
operator=(const RWMol &)RDKit::RWMol
operator=(RWMol &&other) noexceptRDKit::RWMolinline
RDKit::ROMol::operator=(ROMol &&o) noexceptRDKit::ROMolinline
RDKit::ROMol::operator=(const ROMol &)=deleteRDKit::ROMol
RDKit::RDProps::operator=(const RDProps &rhs)RDKit::RDPropsinline
RDKit::RDProps::operator=(RDProps &&rhs) noexcept=defaultRDKit::RDProps
operator[](const vertex_descriptor &v)RDKit::ROMolinline
operator[](const vertex_descriptor &v) constRDKit::ROMolinline
operator[](const edge_descriptor &e)RDKit::ROMolinline
operator[](const edge_descriptor &e) constRDKit::ROMolinline
RDProps()RDKit::RDPropsinline
RDProps(const RDProps &rhs)RDKit::RDPropsinline
RDProps(RDProps &&o) noexcept=defaultRDKit::RDProps
removeAtom(unsigned int idx)RDKit::RWMol
removeAtom(Atom *atom)RDKit::RWMol
removeAtom(Atom *atom, bool clearProps)RDKit::RWMol
removeBond(unsigned int beginAtomIdx, unsigned int endAtomIdx)RDKit::RWMol
removeConformer(unsigned int id)RDKit::ROMol
replaceAtom(unsigned int idx, Atom *atom, bool updateLabel=false, bool preserveProps=false)RDKit::RWMol
replaceAtomBookmark(Atom *at, int mark)RDKit::ROMolinline
replaceBond(unsigned int idx, Bond *bond, bool preserveProps=false, bool keepSGroups=true)RDKit::RWMol
rollbackBatchEdit()RDKit::RWMolinline
ROMol()RDKit::ROMolinline
ROMol(const ROMol &other, bool quickCopy=false, int confId=-1)RDKit::ROMolinline
ROMol(const std::string &binStr)RDKit::ROMol
ROMol(const std::string &binStr, unsigned int propertyFlags)RDKit::ROMol
ROMol(ROMol &&o) noexceptRDKit::ROMolinline
RWMol()RDKit::RWMolinline
RWMol(const ROMol &other, bool quickCopy=false, int confId=-1)RDKit::RWMolinline
RWMol(const RWMol &other)RDKit::RWMolinline
RWMol(RWMol &&other) noexceptRDKit::RWMolinline
setActiveAtom(Atom *atom)RDKit::RWMol
setActiveAtom(unsigned int idx)RDKit::RWMol
setAtomBookmark(Atom *at, int mark)RDKit::ROMolinline
setBondBookmark(Bond *bond, int mark)RDKit::ROMolinline
setProp(const std::string &key, T val, bool computed=false) constRDKit::RDPropsinline
setStereoGroups(std::vector< StereoGroup > stereo_groups)RDKit::ROMol
updatePropertyCache(bool strict=true)RDKit::ROMol
updateProps(const RDProps &source, bool preserveExisting=false)RDKit::RDPropsinline
~ROMol()RDKit::ROMolinlinevirtual