schrodinger.application.scaffold_enumeration.mdl module

schrodinger.application.scaffold_enumeration.mdl.translate_mdl_enumerable_features(mol, prop_prefix='cml_')

Translates metadata that pertains to the “enumerable features” from the convetions assumed by the RDKit SDMolSupplier to the form expected by this package.

Parameters

mol (rdkit.Chem.rdchem.ROMol) – Molecule with enumerable features in MDL “language”.

Returns

Adapted molecule.

Return type

rdkit.Chm.rdchem.RWMol

class schrodinger.application.scaffold_enumeration.mdl.MdlFileReader(filename, prop_prefix='cml_')

Bases: contextlib.AbstractContextManager

__init__(filename, prop_prefix='cml_')

Initialize self. See help(type(self)) for accurate signature.