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::RWMol | inline
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::RWMol | inline
addConformer(Conformer *conf, bool assignId=false) | RDKit::ROMol |
atomBonds(Atom const *at) const | RDKit::ROMol | inline
atomBonds(Atom const *at) | RDKit::ROMol | inline
atomNeighbors(Atom const *at) const | RDKit::ROMol | inline
atomNeighbors(Atom const *at) | RDKit::ROMol | inline
atoms() | RDKit::ROMol | inline
atoms() const | RDKit::ROMol | inline
beginAromaticAtoms() | RDKit::ROMol |
beginAromaticAtoms() const | RDKit::ROMol |
beginAtoms() | RDKit::ROMol |
beginAtoms() const | RDKit::ROMol |
beginBatchEdit() | RDKit::RWMol |
beginBonds() | RDKit::ROMol |
beginBonds() const | RDKit::ROMol |
beginConformers() | RDKit::ROMol | inline
beginConformers() const | RDKit::ROMol | inline
beginHeteros() | RDKit::ROMol |
beginHeteros() const | RDKit::ROMol |
beginMatchingAtoms(bool(*query)(Atom *)) | RDKit::ROMol |
beginMatchingAtoms(bool(*query)(const Atom *)) const | RDKit::ROMol |
beginQueryAtoms(QueryAtom const *query) | RDKit::ROMol |
beginQueryAtoms(QueryAtom const *) const | RDKit::ROMol |
bonds() | RDKit::ROMol | inline
bonds() const | RDKit::ROMol | inline
clear() | RDKit::RWMol | inline
clearAllAtomBookmarks() | RDKit::ROMol | inline
clearAllBondBookmarks() | RDKit::ROMol | inline
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) const | RDKit::ROMol |
RDKit::RDProps::clearComputedProps() const | RDKit::RDProps | inline
clearConformers() | RDKit::ROMol | inline
clearProp(const std::string &key) const | RDKit::RDProps | inline
commitBatchEdit() | RDKit::RWMol |
createPartialBond(unsigned int beginAtomIdx, Bond::BondType order=Bond::UNSPECIFIED) | RDKit::RWMol |
d_props | RDKit::RDProps | mutable protected
debugMol(std::ostream &str) const | RDKit::ROMol |
endAromaticAtoms() | RDKit::ROMol |
endAromaticAtoms() const | RDKit::ROMol |
endAtoms() | RDKit::ROMol |
endAtoms() const | RDKit::ROMol |
endBonds() | RDKit::ROMol |
endBonds() const | RDKit::ROMol |
endConformers() | RDKit::ROMol | inline
endConformers() const | RDKit::ROMol | inline
endHeteros() | RDKit::ROMol |
endHeteros() const | RDKit::ROMol |
endMatchingAtoms() | RDKit::ROMol |
endMatchingAtoms() const | RDKit::ROMol |
endQueryAtoms() | RDKit::ROMol |
endQueryAtoms() const | RDKit::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) const | RDKit::ROMol |
getAtomBookmarks() | RDKit::ROMol | inline
getAtomDegree(const Atom *at) const | RDKit::ROMol |
getAtomNeighbors(Atom const *at) const | RDKit::ROMol |
getAtomWithBookmark(int mark) | RDKit::ROMol |
getAtomWithIdx(unsigned int idx) | RDKit::ROMol |
getAtomWithIdx(unsigned int idx) const | RDKit::ROMol |
getAtomWithIdx(const U idx) | RDKit::ROMol | inline
getAtomWithIdx(const U idx) const | RDKit::ROMol | inline
getBondBetweenAtoms(unsigned int idx1, unsigned int idx2) | RDKit::ROMol |
getBondBetweenAtoms(unsigned int idx1, unsigned int idx2) const | RDKit::ROMol |
getBondBetweenAtoms(const U idx1, const V idx2) | RDKit::ROMol | inline
getBondBetweenAtoms(const U idx1, const V idx2) const | RDKit::ROMol | inline
getBondBookmarks() | RDKit::ROMol | inline
getBondWithBookmark(int mark) | RDKit::ROMol |
getBondWithIdx(unsigned int idx) | RDKit::ROMol |
getBondWithIdx(unsigned int idx) const | RDKit::ROMol |
getBondWithIdx(const U idx) | RDKit::ROMol | inline
getBondWithIdx(const U idx) const | RDKit::ROMol | inline
getConformer(int id=-1) const | RDKit::ROMol |
getConformer(int id=-1) | RDKit::ROMol |
getDict() const | RDKit::RDProps | inline
getDict() | RDKit::RDProps | inline
getEdges() | RDKit::ROMol |
getEdges() const | RDKit::ROMol |
getLastAtom() | RDKit::RWMol | inline
getNumAtoms() const | RDKit::ROMol | inline
getNumAtoms(bool onlyExplicit) const | RDKit::ROMol |
getNumBonds(bool onlyHeavy=1) const | RDKit::ROMol |
getNumConformers() const | RDKit::ROMol | inline
getNumHeavyAtoms() const | RDKit::ROMol |
getProp(const std::string &key, T &res) const | RDKit::RDProps | inline
getProp(const std::string &key) const | RDKit::RDProps | inline
getPropIfPresent(const std::string &key, T &res) const | RDKit::RDProps | inline
getPropList(bool includePrivate=true, bool includeComputed=true) const | RDKit::RDProps | inline
getRingInfo() const | RDKit::ROMol | inline
getStereoGroups() const | RDKit::ROMol | inline
getTopology() const | RDKit::ROMol | inline
getUniqueAtomWithBookmark(int mark) | RDKit::ROMol |
getUniqueBondWithBookmark(int mark) | RDKit::ROMol |
getVertices() | RDKit::ROMol |
getVertices() const | RDKit::ROMol |
hasAtomBookmark(int mark) const | RDKit::ROMol | inline
hasBondBookmark(int mark) const | RDKit::ROMol | inline
hasProp(const std::string &key) const | RDKit::RDProps | inline
insertMol(const ROMol &other) | RDKit::RWMol |
needsUpdatePropertyCache() const | RDKit::ROMol |
numBonds | RDKit::ROMol | protected
operator=(const RWMol &) | RDKit::RWMol |
RDKit::RDProps::operator=(const RDProps &rhs) | RDKit::RDProps | inline
operator[](const vertex_descriptor &v) | RDKit::ROMol | inline
operator[](const vertex_descriptor &v) const | RDKit::ROMol | inline
operator[](const edge_descriptor &e) | RDKit::ROMol | inline
operator[](const edge_descriptor &e) const | RDKit::ROMol | inline
RDProps() | RDKit::RDProps | inline
RDProps(const RDProps &rhs) | RDKit::RDProps | inline
removeAtom(unsigned int idx) | RDKit::RWMol |
removeAtom(Atom *atom) | 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::ROMol | inline
replaceBond(unsigned int idx, Bond *bond, bool preserveProps=false, bool keepSGroups=true) | RDKit::RWMol |
rollbackBatchEdit() | RDKit::RWMol | inline
ROMol() | RDKit::ROMol | inline
ROMol(const ROMol &other, bool quickCopy=false, int confId=-1) | RDKit::ROMol | inline
ROMol(const std::string &binStr) | RDKit::ROMol |
ROMol(const std::string &binStr, unsigned int propertyFlags) | RDKit::ROMol |
RWMol() | RDKit::RWMol | inline
RWMol(const ROMol &other, bool quickCopy=false, int confId=-1) | RDKit::RWMol | inline
RWMol(const RWMol &other) | RDKit::RWMol | inline
setActiveAtom(Atom *atom) | RDKit::RWMol |
setActiveAtom(unsigned int idx) | RDKit::RWMol |
setAtomBookmark(Atom *at, int mark) | RDKit::ROMol | inline
setBondBookmark(Bond *bond, int mark) | RDKit::ROMol | inline
setProp(const std::string &key, T val, bool computed=false) const | RDKit::RDProps | inline
setStereoGroups(std::vector< StereoGroup > &&stereo_groups) | RDKit::RWMol | inline
updatePropertyCache(bool strict=true) | RDKit::ROMol |
updateProps(const RDProps &source, bool preserveExisting=false) | RDKit::RDProps | inline
~ROMol() | RDKit::ROMol | inline virtual