schrodinger.application.scaffold_enumeration.posvarbond module¶
Implements “position variant bond” enumeration (see ENUM-252).
- class schrodinger.application.scaffold_enumeration.posvarbond.MulticenterSgroup(atoms, center)¶
Bases:
tuple- __contains__(key, /)¶
Return key in self.
- __len__()¶
Return len(self).
- atoms¶
Alias for field number 0
- center¶
Alias for field number 1
- count(value, /)¶
Return number of occurrences of value.
- index(value, start=0, stop=9223372036854775807, /)¶
Return first index of value.
Raises ValueError if the value is not present.
- class schrodinger.application.scaffold_enumeration.posvarbond.PosVarBondEnumerable(mol, pvbonds=None)¶
Bases:
schrodinger.application.scaffold_enumeration.common.EnumerableMixin- __init__(mol, pvbonds=None)¶
- Parameters
mol (rdkit.Chem.Mol) – RDKit molecule.
pvbonds (list(MulticenterSgroup)) – List of position variant bonds.
- getExtents()¶
- getRealization(idx)¶
- Parameters
idx (iterable over int) – “Index” of a realization.
- Returns
RDKit molecule without “position variant bonds”.
- Return type
rdkit.Chem.Mol
- getIter()¶
Returns iterator over realizations.
- Returns
Iterator over
getRealization()returns.- Return type
iterator
- getRandomRealization(prng)¶
Returns random realization.
- Parameters
prng (
numpy.random.RandomState) – mt19937 pseudorandom number generator from numpy.