Medicinal Chemistry Filters

class mockdock.filters.MDFilters(active_rulesets=None)

Bases: object

Efficient MedChem filtering system for mockdock. Uses RDKit FilterCatalog for high-performance SMARTS matching. Data sourced from rd_filters (Pat Walters).

Parameters:

active_rulesets (list[str] | None)

evaluate(mol)

Evaluate a molecule against all active filters. Returns a dict with ‘pass’ (bool) and ‘reasons’ (list of strings).

Parameters:

mol (Mol)

Return type:

dict

passes(mol)

Convenience method returning True if all filters pass.

Parameters:

mol (Mol)

Return type:

bool