RDKit
Open-source cheminformatics and machine learning.
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(std::string what)RDKit::Atomexplicit
Atom(const Atom &other)RDKit::Atom
ATOM_SPTR typedefRDKit::Atom
C_ATOM_SPTR typedefRDKit::Atom
calcExplicitValence(bool strict=true)RDKit::Atom
calcImplicitValence(bool strict=true)RDKit::Atom
CHI_OTHER enum valueRDKit::Atom
CHI_TETRAHEDRAL_CCW enum valueRDKit::Atom
CHI_TETRAHEDRAL_CW enum valueRDKit::Atom
CHI_UNSPECIFIED enum valueRDKit::Atom
ChiralType enum nameRDKit::Atom
clearComputedProps() const RDKit::Atominline
clearProp(const char *key) const RDKit::Atominline
clearProp(const std::string &key) const RDKit::Atominline
copy() const RDKit::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
df_isAromaticRDKit::Atomprotected
df_noImplicitRDKit::Atomprotected
dp_molRDKit::Atomprotected
dp_monomerInfoRDKit::Atomprotected
dp_propsRDKit::Atomprotected
expandQuery(QUERYATOM_QUERY *what, Queries::CompositeQueryType how=Queries::COMPOSITE_AND, bool maintainOrder=true)RDKit::Atomvirtual
getAtomicNum() const RDKit::Atominline
getChiralTag() const RDKit::Atominline
getDegree() const RDKit::Atom
getExplicitValence() const RDKit::Atom
getFormalCharge() const RDKit::Atominline
getHybridization() const RDKit::Atominline
getIdx() const RDKit::Atominline
getImplicitValence() const RDKit::Atom
getIsAromatic() const RDKit::Atominline
getIsotope() const RDKit::Atominline
getMass() const RDKit::Atom
getMonomerInfo()RDKit::Atominline
getMonomerInfo() const RDKit::Atominline
getNoImplicit() const RDKit::Atominline
getNumExplicitHs() const RDKit::Atominline
getNumImplicitHs() const RDKit::Atom
getNumRadicalElectrons() const RDKit::Atominline
getOwningMol() const RDKit::Atominline
getPerturbationOrder(INT_LIST probe) const RDKit::Atom
getProp(const char *key, T &res) const RDKit::Atominline
getProp(const std::string &key, T &res) const RDKit::Atominline
getProp(const char *key) const RDKit::Atominline
getProp(const std::string &key) const RDKit::Atominline
getPropIfPresent(const char *key, T &res) const RDKit::Atominline
getPropIfPresent(const std::string &key, T &res) const RDKit::Atominline
getPropList() const RDKit::Atominline
getQuery() const RDKit::Atomvirtual
getSymbol() const RDKit::Atom
getTotalDegree() const RDKit::Atom
getTotalNumHs(bool includeNeighbors=false) const RDKit::Atom
getTotalValence() const RDKit::Atom
hasProp(const char *key) const RDKit::Atominline
hasProp(const std::string &key) const RDKit::Atominline
hasQuery() const RDKit::Atominlinevirtual
HybridizationType enum nameRDKit::Atom
initAtom()RDKit::Atomprotected
invertChirality()RDKit::Atom
Match(Atom const *what) const RDKit::Atomvirtual
Match(const ATOM_SPTR &what) const RDKit::Atominlinevirtual
MolPickler classRDKit::Atomfriend
needsUpdatePropertyCache() const RDKit::Atom
OTHER enum valueRDKit::Atom
QUERYATOM_QUERY typedefRDKit::Atom
ROMol classRDKit::Atomfriend
RWMol classRDKit::Atomfriend
S enum valueRDKit::Atom
setAtomicNum(int newNum)RDKit::Atominline
setChiralTag(ChiralType what)RDKit::Atominline
setFormalCharge(int what)RDKit::Atominline
setHybridization(HybridizationType what)RDKit::Atominline
setIdx(unsigned int 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 char *key, T val, bool computed=false) const RDKit::Atominline
setProp(const std::string &key, T val, bool computed=false) const RDKit::Atominline
setQuery(QUERYATOM_QUERY *what)RDKit::Atomvirtual
SP enum valueRDKit::Atom
SP2 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
~Atom()RDKit::Atomvirtual