schrodinger.application.scaffold_enumeration.linknode module¶
Implements “link node”/”repearing unit” enumeration (see ENUM-253).
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class
schrodinger.application.scaffold_enumeration.linknode.
LinknodeSgroup
(atoms, repeats, connect)¶ Bases:
tuple
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__contains__
(key, /)¶ Return key in self.
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__len__
()¶ Return len(self).
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atoms
¶ Alias for field number 0
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connect
¶ Alias for field number 2
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count
(value, /)¶ Return number of occurrences of value.
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index
(value, start=0, stop=9223372036854775807, /)¶ Return first index of value.
Raises ValueError if the value is not present.
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repeats
¶ Alias for field number 1
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class
schrodinger.application.scaffold_enumeration.linknode.
LinknodeEnumerable
(mol, linknodes=None)¶ Bases:
schrodinger.application.scaffold_enumeration.common.EnumerableMixin
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__init__
(mol, linknodes=None)¶ - Parameters
mol (rdkit.Chem.Mol) – RDKit molecule.
linknodes (list(LinknodeSgroup)) – List of link nodes.
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getExtents
()¶
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getRealization
(idx)¶ - Parameters
idx (iterable over int) – “Index” of a realization.
- Returns
RDKit molecule without “link nodes”.
- 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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