schrodinger.application.transforms.enumerators.fragment module

class schrodinger.application.transforms.enumerators.fragment.Fragment(core_smarts: str, max_mol_wt: float = inf, max_fragments: int = 500)

Bases: apache_beam.transforms.ptransform.PTransform

Fragment input molecules while maintaining a core substructure.

__init__(core_smarts: str, max_mol_wt: float = inf, max_fragments: int = 500)

Parameters

• core_smarts – the core smarts string used for fragment matching

• max_mol_wt – the maximum molecular weight of the fragments

• max_fragments – the maximum number of fragments to generate

expand(mols)