schrodinger.application.scaffold_enumeration.linknode module

Implements “link node”/”repearing unit” enumeration (see ENUM-253).

class schrodinger.application.scaffold_enumeration.linknode.LinknodeSgroup(atoms, repeats, connect)

Bases: tuple

atoms

Alias for field number 0

connect

Alias for field number 2

repeats

Alias for field number 1

class schrodinger.application.scaffold_enumeration.linknode.LinknodeEnumerable(mol, linknodes=None)

Bases: schrodinger.application.scaffold_enumeration.common.EnumerableMixin

__init__(mol, linknodes=None)
Parameters
  • mol (rdkit.Chem.Mol) – RDKit molecule.

  • linknodes (list(LinknodeSgroup)) – List of link nodes.

getExtents()
getRealization(idx)
Parameters

idx (iterable over int) – “Index” of a realization.

Returns

RDKit molecule without “link nodes”.

Return type

rdkit.Chem.Mol