mmtfPyspark.webfilters.chemicalStructureQuery module¶

chemicalStructureQuery.py

This filter returns entries that contain groups with specified chemical structures (SMILES string). This chemical structure query supports for query: exact, similar, substructure, and superstructure. For details see references.

References¶

Chemical Structure Search

class ChemicalStructureQuery(smiles, queryType='Substructure', percentSimilarity=0.0)[source]¶

Bases: object

Methods

__call__(t) Call self as a function.

EXACT = 'Exact'¶

SIMILAR = 'Similar'¶

SUBSTRUCTURE = 'Substructure'¶

SUPERSTRUCTURE = 'Superstructure'¶