RDKit
Open-source cheminformatics and machine learning.
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
addAtom(ATOM_SPTR atom, bool updateLabel=true)RDKit::RWMolinline
addBond(unsigned int beginAtomIdx, unsigned int endAtomIdx, Bond::BondType order=Bond::UNSPECIFIED)RDKit::RWMol
addBond(ATOM_SPTR beginAtom, ATOM_SPTR endAtom, 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
addBond(BOND_SPTR bsp)RDKit::RWMolinline
addConformer(Conformer *conf, bool assignId=false)RDKit::ROMol
beginAromaticAtoms()RDKit::ROMol
beginAromaticAtoms() const RDKit::ROMol
beginAtoms()RDKit::ROMol
beginAtoms() const RDKit::ROMol
beginBonds()RDKit::ROMol
beginBonds() const RDKit::ROMol
beginConformers()RDKit::ROMolinline
beginConformers() const RDKit::ROMolinline
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
clear()RDKit::RWMolinline
clearAllAtomBookmarks()RDKit::ROMolinline
clearAllBondBookmarks()RDKit::ROMolinline
clearAtomBookmark(const int mark)RDKit::ROMol
clearAtomBookmark(const int mark, const Atom *atom)RDKit::ROMol
clearAtomBookmark(const int mark, ATOM_SPTR atom)RDKit::ROMolinline
clearBondBookmark(int mark)RDKit::ROMol
clearBondBookmark(int mark, const Bond *bond)RDKit::ROMol
clearBondBookmark(int mark, BOND_SPTR bond)RDKit::ROMolinline
clearComputedProps(bool includeRings=true) const RDKit::ROMol
clearConformers()RDKit::ROMolinline
clearProp(const char *key) const RDKit::ROMolinline
clearProp(const std::string &key) const RDKit::ROMolinline
createPartialBond(unsigned int beginAtomIdx, Bond::BondType order=Bond::UNSPECIFIED)RDKit::RWMol
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::ROMolinline
endConformers() const RDKit::ROMolinline
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::ROMolinline
getAtomDegree(const Atom *at) const RDKit::ROMol
getAtomDegree(ATOM_SPTR at) const RDKit::ROMol
getAtomNeighbors(Atom const *at) const RDKit::ROMol
getAtomNeighbors(ATOM_SPTR at) const RDKit::ROMol
getAtomWithBookmark(int mark)RDKit::ROMol
getAtomWithIdx(unsigned int idx)RDKit::ROMol
getAtomWithIdx(unsigned int idx) const RDKit::ROMol
getBondBetweenAtoms(unsigned int idx1, unsigned int idx2)RDKit::ROMol
getBondBetweenAtoms(unsigned int idx1, unsigned int idx2) const RDKit::ROMol
getBondBookmarks()RDKit::ROMolinline
getBondWithBookmark(int mark)RDKit::ROMol
getBondWithIdx(unsigned int idx)RDKit::ROMol
getBondWithIdx(unsigned int idx) const RDKit::ROMol
getConformer(int id=-1) const RDKit::ROMol
getConformer(int id=-1)RDKit::ROMol
getEdges()RDKit::ROMol
getEdges() const RDKit::ROMol
getLastAtom()RDKit::RWMolinline
getNumAtoms(bool onlyExplicit=1) const RDKit::ROMol
getNumBonds(bool onlyHeavy=1) const RDKit::ROMol
getNumConformers() const RDKit::ROMolinline
getNumHeavyAtoms() const RDKit::ROMol
getProp(const char *key, T &res) const RDKit::ROMolinline
getProp(const std::string &key, T &res) const RDKit::ROMolinline
getProp(const char *key) const RDKit::ROMolinline
getProp(const std::string &key) const RDKit::ROMolinline
getPropIfPresent(const char *key, T &res) const RDKit::ROMolinline
getPropIfPresent(const std::string &key, T &res) const RDKit::ROMolinline
getPropList(bool includePrivate=true, bool includeComputed=true) const RDKit::ROMolinline
getRingInfo() const RDKit::ROMolinline
getTopology() const RDKit::ROMolinline
getVertices()RDKit::ROMol
getVertices() const RDKit::ROMol
hasAtomBookmark(int mark) const RDKit::ROMolinline
hasBondBookmark(int mark) const RDKit::ROMolinline
hasProp(const char *key) const RDKit::ROMolinline
hasProp(const std::string &key) const RDKit::ROMolinline
insertMol(const ROMol &other)RDKit::RWMol
needsUpdatePropertyCache() const RDKit::ROMol
operator=(const RWMol &)RDKit::RWMol
operator[](const vertex_descriptor &v)RDKit::ROMolinline
operator[](const vertex_descriptor &v) const RDKit::ROMolinline
operator[](const edge_descriptor &e)RDKit::ROMolinline
operator[](const edge_descriptor &e) const RDKit::ROMolinline
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)RDKit::RWMol
replaceAtomBookmark(ATOM_SPTR at, int mark)RDKit::ROMolinline
replaceAtomBookmark(Atom *at, int mark)RDKit::ROMolinline
ROMol()RDKit::ROMolinline
ROMol(const ROMol &other, bool quickCopy=false, int confId=-1)RDKit::ROMolinline
ROMol(const std::string &binStr)RDKit::ROMol
RWMol()RDKit::RWMolinline
RWMol(const ROMol &other, bool quickCopy=false, int confId=-1)RDKit::RWMolinline
setActiveAtom(Atom *atom)RDKit::RWMol
setActiveAtom(unsigned int idx)RDKit::RWMol
setAtomBookmark(ATOM_SPTR at, int mark)RDKit::ROMolinline
setAtomBookmark(Atom *at, int mark)RDKit::ROMolinline
setBondBookmark(BOND_SPTR bond, int mark)RDKit::ROMolinline
setBondBookmark(Bond *bond, int mark)RDKit::ROMolinline
setProp(const char *key, T val, bool computed=false) const RDKit::ROMolinline
setProp(const std::string &key, T val, bool computed=false) const RDKit::ROMolinline
updatePropertyCache(bool strict=true)RDKit::ROMol
~ROMol()RDKit::ROMolinlinevirtual