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object --+ | ??.instance --+ | ResonanceMolSupplier
A class which supplies resonance structures (as mols) from a mol. Usage examples: 1) Lazy evaluation: the resonance structures are not constructed until we ask for them: >>> suppl = ResonanceMolSupplier(mol) >>> for resMol in suppl: ... resMol.GetNumAtoms() 2) Lazy evaluation 2: >>> suppl = ResonanceMolSupplier(mol) >>> resMol1 = suppl.next() >>> resMol2 = suppl.next() >>> suppl.reset() >>> resMol3 = suppl.next() # resMol3 and resMol1 are the same: >>> MolToSmiles(resMol3)==MolToSmiles(resMol1) 3) Random Access: >>> suppl = ResonanceMolSupplier(mol) >>> resMol1 = suppl[0] >>> resMol2 = suppl[1] NOTE: this will generate an IndexError if the supplier doesn't have that many molecules. 4) Random Access 2: looping over all resonance structures >>> suppl = ResonanceMolSupplier(mol) >>> nResMols = len(suppl) >>> for i in range(nResMols): ... suppl[i].GetNumAtoms()
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Inherited from Inherited from |
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__instance_size__ = 88
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Inherited from |
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Enumerate( (ResonanceMolSupplier)arg1) -> None : Ask ResonanceMolSupplier to enumerate resonance structures(automatically done as soon as any attempt to access them is made) C++ signature : void Enumerate(RDKit::ResonanceMolSupplier {lvalue}) |
GetAtomConjGrpIdx( (ResonanceMolSupplier)arg1, (int)arg2) -> int : Given an atom index, it returns the index of the conjugated groupthe atom belongs to, or -1 if it is not conjugated C++ signature : unsigned int GetAtomConjGrpIdx(RDKit::ResonanceMolSupplier {lvalue},unsigned int) |
GetBondConjGrpIdx( (ResonanceMolSupplier)arg1, (int)arg2) -> int : Given a bond index, it returns the index of the conjugated groupthe bond belongs to, or -1 if it is not conjugated C++ signature : unsigned int GetBondConjGrpIdx(RDKit::ResonanceMolSupplier {lvalue},unsigned int) |
GetIsEnumerated( (ResonanceMolSupplier)arg1) -> bool : Returns true if resonance structure enumeration has already happened C++ signature : bool GetIsEnumerated(RDKit::ResonanceMolSupplier {lvalue}) |
GetNumConjGrps( (ResonanceMolSupplier)arg1) -> int : Returns the number of individual conjugated groups in the molecule C++ signature : unsigned int GetNumConjGrps(RDKit::ResonanceMolSupplier {lvalue}) |
GetSubstructMatch( (ResonanceMolSupplier)self, (Mol)query [, (bool)useChirality=False [, (bool)useQueryQueryMatches=False]]) -> object : Returns the indices of the molecule's atoms that match a substructure query, taking into account all resonance structures in ResonanceMolSupplier. ARGUMENTS: - query: a Molecule - useChirality: enables the use of stereochemistry in the matching - useQueryQueryMatches: use query-query matching logic RETURNS: a tuple of integers NOTES: - only a single match is returned - the ordering of the indices corresponds to the atom ordering in the query. For example, the first index is for the atom in this molecule that matches the first atom in the query. C++ signature : _object* GetSubstructMatch(RDKit::ResonanceMolSupplier {lvalue},RDKit::ROMol [,bool=False [,bool=False]]) |
GetSubstructMatches( (ResonanceMolSupplier)self, (Mol)query [, (bool)uniquify=False [, (bool)useChirality=False [, (bool)useQueryQueryMatches=False [, (int)maxMatches=1000 [, (int)numThreads=1]]]]]) -> object : Returns tuples of the indices of the molecule's atoms that match a substructure query, taking into account all resonance structures in ResonanceMolSupplier. ARGUMENTS: - query: a Molecule. - uniquify: (optional) determines whether or not the matches are uniquified. Defaults to 1. - useChirality: enables the use of stereochemistry in the matching - useQueryQueryMatches: use query-query matching logic - maxMatches: The maximum number of matches that will be returned. In high-symmetry cases with medium-sized molecules, it is very easy to end up with a combinatorial explosion in the number of possible matches. This argument prevents that from having unintended consequences - numThreads: The number of threads to be used (defaults to 1; 0 selects the number of concurrent threads supported by the hardware; negative values are added to the number of concurrent threads supported by the hardware). RETURNS: a tuple of tuples of integers NOTE: - the ordering of the indices corresponds to the atom ordering in the query. For example, the first index is for the atom in this molecule that matches the first atom in the query. C++ signature : _object* GetSubstructMatches(RDKit::ResonanceMolSupplier {lvalue},RDKit::ROMol [,bool=False [,bool=False [,bool=False [,unsigned int=1000 [,int=1]]]]]) |
SetNumThreads( (ResonanceMolSupplier)arg1, (int)arg2) -> None : Sets the number of threads to be used to enumerate resonance structures (defaults to 1; 0 selects the number of concurrent threads supported by the hardware; negative values are added to the number of concurrent threads supported by the hardware) C++ signature : void SetNumThreads(RDKit::ResonanceMolSupplier {lvalue},unsigned int) |
__getitem__( (ResonanceMolSupplier)arg1, (int)arg2) -> Mol : C++ signature : RDKit::ROMol* __getitem__(RDKit::ResonanceMolSupplier*,int) |
__init__( (object)arg1, (Mol)mol [, (int)flags=0 [, (int)maxStructs=1000]]) -> None : C++ signature : void __init__(_object*,RDKit::ROMol {lvalue} [,unsigned int=0 [,unsigned int=1000]])
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__iter__( (ResonanceMolSupplier)arg1) -> ResonanceMolSupplier : C++ signature : RDKit::ResonanceMolSupplier* __iter__(RDKit::ResonanceMolSupplier*) |
__len__( (ResonanceMolSupplier)arg1) -> int : C++ signature : unsigned int __len__(RDKit::ResonanceMolSupplier {lvalue}) |
helper for pickle
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atEnd( (ResonanceMolSupplier)arg1) -> bool : Returns whether or not we have hit the end of the resonance structure supplier. C++ signature : bool atEnd(RDKit::ResonanceMolSupplier {lvalue}) |
next( (ResonanceMolSupplier)arg1) -> Mol : Returns the next resonance structure in the supplier. Raises _StopIteration_ on end. C++ signature : RDKit::ROMol* next(RDKit::ResonanceMolSupplier*) |
reset( (ResonanceMolSupplier)arg1) -> None : Resets our position in the resonance structure supplier to the beginning. C++ signature : void reset(RDKit::ResonanceMolSupplier {lvalue}) |
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