schrodinger.application.scaffold_enumeration.posvarbond module¶
Implements “position variant bond” enumeration (see ENUM-252).
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class
schrodinger.application.scaffold_enumeration.posvarbond.
MulticenterSgroup
(atoms, center)¶ Bases:
tuple
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__contains__
¶ Return key in self.
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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__len__
¶ Return len(self).
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atoms
¶ Alias for field number 0
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center
¶ Alias for field number 1
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count
(value) → integer -- return number of occurrences of value¶
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index
(value[, start[, stop]]) → integer -- return first index of value.¶ Raises ValueError if the value is not present.
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class
schrodinger.application.scaffold_enumeration.posvarbond.
PosVarBondEnumerable
(mol, pvbonds=None)¶ Bases:
schrodinger.application.scaffold_enumeration.common.EnumerableMixin
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__init__
(mol, pvbonds=None)¶ Parameters: - mol (rdkit.Chem.Mol) – RDKit molecule.
- pvbonds (list(MulticenterSgroup)) – List of position variant bonds.
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getExtents
()¶
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getRealization
(idx)¶ Parameters: idx (iterable over int) – “Index” of a realization. Returns: RDKit molecule without “position variant bonds”. Return type: rdkit.Chem.Mol
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getIter
()¶ Returns iterator over realizations.
Returns: Iterator over getRealization()
returns.Return type: iterator
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getRandomRealization
(prng)¶ Returns random realization.
Parameters: prng ( numpy.random.RandomState
) – mt19937 pseudorandom number generator from numpy.
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