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

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

Atom()RDKit::Atom
Atom(unsigned int num)RDKit::Atomexplicit
Atom(const std::string &what)RDKit::Atomexplicit
Atom(const Atom &other)RDKit::Atom
Atom(Atom &&other)=defaultRDKit::Atom
calcExplicitValence(bool strict=true)RDKit::Atom
calcImplicitValence(bool strict=true)RDKit::Atom
CHI_ALLENE enum valueRDKit::Atom
CHI_OCTAHEDRAL enum valueRDKit::Atom
CHI_OTHER enum valueRDKit::Atom
CHI_SQUAREPLANAR enum valueRDKit::Atom
CHI_TETRAHEDRAL enum valueRDKit::Atom
CHI_TETRAHEDRAL_CCW enum valueRDKit::Atom
CHI_TETRAHEDRAL_CW enum valueRDKit::Atom
CHI_TRIGONALBIPYRAMIDAL enum valueRDKit::Atom
CHI_UNSPECIFIED enum valueRDKit::Atom
ChiralType enum nameRDKit::Atom
clear()RDKit::RDPropsinline
clearComputedProps() constRDKit::RDPropsinline
clearProp(const std::string &key) constRDKit::RDPropsinline
copy() constRDKit::Atomvirtual
d_atomicNumRDKit::Atomprotected
d_chiralTagRDKit::Atomprotected
d_explicitValenceRDKit::Atomprotected
d_formalChargeRDKit::Atomprotected
d_hybridRDKit::Atomprotected
d_implicitValenceRDKit::Atomprotected
d_indexRDKit::Atomprotected
d_isotopeRDKit::Atomprotected
d_numExplicitHsRDKit::Atomprotected
d_numRadicalElectronsRDKit::Atomprotected
d_propsRDKit::RDPropsmutableprotected
df_isAromaticRDKit::Atomprotected
df_noImplicitRDKit::Atomprotected
dp_molRDKit::Atomprotected
dp_monomerInfoRDKit::Atomprotected
expandQuery(QUERYATOM_QUERY *what, Queries::CompositeQueryType how=Queries::COMPOSITE_AND, bool maintainOrder=true)RDKit::Atomvirtual
getAtomicNum() constRDKit::Atominline
getAtomMapNum() constRDKit::Atominline
getChiralTag() constRDKit::Atominline
getDegree() constRDKit::Atom
getDict() constRDKit::RDPropsinline
getDict()RDKit::RDPropsinline
getExplicitValence() constRDKit::Atom
getFormalCharge() constRDKit::Atominline
getHybridization() constRDKit::Atominline
getIdx() constRDKit::Atominline
getImplicitValence() constRDKit::Atom
getIsAromatic() constRDKit::Atominline
getIsotope() constRDKit::Atominline
getMass() constRDKit::Atom
getMonomerInfo()RDKit::Atominline
getMonomerInfo() constRDKit::Atominline
getNoImplicit() constRDKit::Atominline
getNumExplicitHs() constRDKit::Atominline
getNumImplicitHs() constRDKit::Atom
getNumRadicalElectrons() constRDKit::Atominline
getOwningMol() constRDKit::Atominline
getPerturbationOrder(const INT_LIST &probe) constRDKit::Atom
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
getQuery() constRDKit::Atomvirtual
getQueryType() constRDKit::Atominlinevirtual
getSymbol() constRDKit::Atom
getTotalDegree() constRDKit::Atom
getTotalNumHs(bool includeNeighbors=false) constRDKit::Atom
getTotalValence() constRDKit::Atom
hasOwningMol() constRDKit::Atominline
hasProp(const std::string &key) constRDKit::RDPropsinline
hasQuery() constRDKit::Atominlinevirtual
hasValenceViolation() constRDKit::Atom
HybridizationType enum nameRDKit::Atom
initAtom()RDKit::Atomprotected
initFromOther(const Atom &other)RDKit::Atomprotected
invertChirality()RDKit::Atom
Match(Atom const *what) constRDKit::Atomvirtual
MolPicklerRDKit::Atomfriend
needsUpdatePropertyCache() constRDKit::Atom
operator<<)RDKit::Atomfriend
operator=(const Atom &other)RDKit::Atom
operator=(Atom &&other)=defaultRDKit::Atom
RDKit::RDProps::operator=(const RDProps &rhs)RDKit::RDPropsinline
RDKit::RDProps::operator=(RDProps &&rhs) noexcept=defaultRDKit::RDProps
OTHER enum valueRDKit::Atom
QUERYATOM_QUERY typedefRDKit::Atom
RDProps()RDKit::RDPropsinline
RDProps(const RDProps &rhs)RDKit::RDPropsinline
RDProps(RDProps &&o) noexcept=defaultRDKit::RDProps
ROMolRDKit::Atomfriend
RWMolRDKit::Atomfriend
S enum valueRDKit::Atom
setAtomicNum(int newNum)RDKit::Atominline
setAtomMapNum(int mapno, bool strict=true)RDKit::Atominline
setChiralTag(ChiralType what)RDKit::Atominline
setFormalCharge(int what)RDKit::Atominline
setHybridization(HybridizationType what)RDKit::Atominline
setIdx(unsigned int index)RDKit::Atominline
setIdx(const U index)RDKit::Atominline
setIsAromatic(bool what)RDKit::Atominline
setIsotope(unsigned int what)RDKit::Atom
setMonomerInfo(AtomMonomerInfo *info)RDKit::Atominline
setNoImplicit(bool what)RDKit::Atominline
setNumExplicitHs(unsigned int what)RDKit::Atominline
setNumRadicalElectrons(unsigned int num)RDKit::Atominline
setOwningMol(ROMol *other)RDKit::Atomprotected
setOwningMol(ROMol &other)RDKit::Atominlineprotected
setProp(const std::string &key, T val, bool computed=false) constRDKit::RDPropsinline
setQuery(QUERYATOM_QUERY *what)RDKit::Atomvirtual
SP enum valueRDKit::Atom
SP2 enum valueRDKit::Atom
SP2D enum valueRDKit::Atom
SP3 enum valueRDKit::Atom
SP3D enum valueRDKit::Atom
SP3D2 enum valueRDKit::Atom
UNSPECIFIED enum valueRDKit::Atom
updatePropertyCache(bool strict=true)RDKit::Atom
updateProps(const RDProps &source, bool preserveExisting=false)RDKit::RDPropsinline
~Atom()RDKit::Atomvirtual