__contains__(Atom atom) | CDPL.Chem.Molecule | |
__contains__(Bond bond) | CDPL.Chem.Molecule | |
__contains__(Base.LookupKey key) | CDPL.Chem.Molecule | |
CDPL::Base::PropertyContainer.__contains__(LookupKey key) | CDPL.Base.PropertyContainer | |
__delitem__(Base.LookupKey key) | CDPL.Chem.Molecule | |
CDPL::Base::PropertyContainer.__delitem__(LookupKey key) | CDPL.Base.PropertyContainer | |
__getitem__(Base.LookupKey key) | CDPL.Chem.Molecule | |
CDPL::Chem::MolecularGraph.CDPL::Chem::AtomContainer.__getitem__(int idx) | CDPL.Chem.AtomContainer | |
CDPL::Chem::MolecularGraph.CDPL::Chem::BondContainer.__getitem__(int idx) | CDPL.Chem.BondContainer | |
CDPL::Base::PropertyContainer.__getitem__(LookupKey key) | CDPL.Base.PropertyContainer | |
__getstate__() | CDPL.Chem.Molecule | |
__iadd__(Molecule mol) | CDPL.Chem.Molecule | |
__iadd__(MolecularGraph molgraph) | CDPL.Chem.Molecule | |
__init__() | CDPL.Chem.Molecule | |
__isub__(MolecularGraph molgraph) | CDPL.Chem.Molecule | |
__len__() | CDPL.Chem.Molecule | |
__setitem__(Base.LookupKey key, Base.Any value) | CDPL.Chem.Molecule | |
CDPL::Base::PropertyContainer.__setitem__(LookupKey key, Any value) | CDPL.Base.PropertyContainer | |
addAtom() | CDPL.Chem.Molecule | |
addBond(int atom1_idx, int atom2_idx) | CDPL.Chem.Molecule | |
addProperties(PropertyContainer cntnr) | CDPL.Base.PropertyContainer | |
append(Molecule mol) | CDPL.Chem.Molecule | |
append(MolecularGraph molgraph) | CDPL.Chem.Molecule | |
assign(Molecule mol) | CDPL.Chem.Molecule | |
assign(MolecularGraph molgraph) | CDPL.Chem.Molecule | |
atoms (defined in CDPL.Chem.Molecule) | CDPL.Chem.Molecule | static |
bonds (defined in CDPL.Chem.Molecule) | CDPL.Chem.Molecule | static |
clear() | CDPL.Chem.Molecule | |
clearProperties() | CDPL.Base.PropertyContainer | |
clone() | CDPL.Chem.MolecularGraph | |
containsAtom(Atom atom) | CDPL.Chem.Molecule | |
containsBond(Bond bond) | CDPL.Chem.Molecule | |
copy(Molecule mol) | CDPL.Chem.Molecule | |
copy(MolecularGraph molgraph) | CDPL.Chem.Molecule | |
copyProperties(PropertyContainer cntnr) | CDPL.Base.PropertyContainer | |
getAtom(int idx) | CDPL.Chem.Molecule | |
getAtomIndex(Atom atom) | CDPL.Chem.Molecule | |
getAtoms() | CDPL.Chem.Molecule | |
getBond(int idx) | CDPL.Chem.Molecule | |
getBondIndex(Bond bond) | CDPL.Chem.Molecule | |
getBonds() | CDPL.Chem.Molecule | |
getEntity(int idx) | CDPL.Chem.Molecule | |
getNumAtoms() | CDPL.Chem.Molecule | |
getNumBonds() | CDPL.Chem.Molecule | |
getNumEntities() | CDPL.Chem.Molecule | |
getNumProperties() | CDPL.Base.PropertyContainer | |
CDPL::Chem::AtomContainer.getObjectID() | CDPL.Chem.Entity3DContainer | |
CDPL::Chem::BondContainer.getObjectID() | CDPL.Chem.BondContainer | |
CDPL::Base::PropertyContainer.getObjectID() | CDPL.Base.PropertyContainer | |
getProperties() | CDPL.Base.PropertyContainer | |
getProperty(LookupKey key, bool throw_=False) | CDPL.Base.PropertyContainer | |
getPropertyKeys() | CDPL.Base.PropertyContainer | |
getPropertyOrDefault(LookupKey key, Any def_value) | CDPL.Base.PropertyContainer | |
getPropertyValues() | CDPL.Base.PropertyContainer | |
invokeCopyPostprocessingFunctions(MolecularGraph src_molgraph) | CDPL.Chem.Molecule | |
isPropertySet(LookupKey key) | CDPL.Base.PropertyContainer | |
numAtoms (defined in CDPL.Chem.AtomContainer) | CDPL.Chem.AtomContainer | static |
numBonds (defined in CDPL.Chem.BondContainer) | CDPL.Chem.BondContainer | static |
numEntities (defined in CDPL.Chem.Entity3DContainer) | CDPL.Chem.Entity3DContainer | static |
numProperties (defined in CDPL.Base.PropertyContainer) | CDPL.Base.PropertyContainer | static |
objectID (defined in CDPL.Chem.Entity3DContainer) | CDPL.Chem.Entity3DContainer | static |
objectID (defined in CDPL.Chem.BondContainer) | CDPL.Chem.BondContainer | static |
objectID (defined in CDPL.Base.PropertyContainer) | CDPL.Base.PropertyContainer | static |
orderAtoms(ForceField.InteractionFilterFunction2 func) | CDPL.Chem.Molecule | |
orderBonds(BoolBond2Functor func) | CDPL.Chem.Molecule | |
properties (defined in CDPL.Base.PropertyContainer) | CDPL.Base.PropertyContainer | static |
propertyKeys (defined in CDPL.Base.PropertyContainer) | CDPL.Base.PropertyContainer | static |
propertyValues (defined in CDPL.Base.PropertyContainer) | CDPL.Base.PropertyContainer | static |
registerCopyPostprocessingFunction(VoidMoleculeMolecularGraphFunctor func) | CDPL.Chem.Molecule | static |
remove(MolecularGraph molgraph) | CDPL.Chem.Molecule | |
removeAtom(int idx) | CDPL.Chem.Molecule | |
removeBond(int idx) | CDPL.Chem.Molecule | |
removeProperty(LookupKey key) | CDPL.Base.PropertyContainer | |
reserveMemoryForAtoms(int num_atoms) | CDPL.Chem.Molecule | |
reserveMemoryForBonds(int num_bonds) | CDPL.Chem.Molecule | |
setProperty(LookupKey key, Any value) | CDPL.Base.PropertyContainer | |
swap(PropertyContainer cntnr) | CDPL.Base.PropertyContainer | |