plinder.core.scores.ligand#
- plinder.core.scores.ligand.query_ligand_similarity(*, columns: list[str] | None = None, filters: list[tuple[str, str, Any]] | list[list[tuple[str, str, Any]]] | None = None, release: PlinderRelease | None = None) DataFrame[source]#
Query complete directed ligand-pair similarities.
- Parameters:
- columnslist[str], default=None
the columns to return
- filterslist[tuple[str, str, str | set[str]]]
the filters to apply
- releasePlinderRelease | None
Explicit local release, or the configured release when omitted.
- Returns:
- dfpd.DataFrame
The ligand similarity results.
- plinder.core.scores.ligand.query_ligand_chemical_similarity(*, columns: list[str] | None = None, filters: list[tuple[str, str, Any]] | list[list[tuple[str, str, Any]]] | None = None, release: PlinderRelease | None = None) DataFrame[source]#
Query ECFP4 Tanimoto similarities between canonical ligand SMILES.
- plinder.core.scores.ligand.cross_ligand_chemical_similarity(*, query_ligands: Iterable[int | str], target_ligands: Iterable[int | str], metric: str | None = None, release: PlinderRelease | None = None) DataFrame[source]#
Query the ligand similarity database for a cross similarity between a set of query and target ligands.
- Parameters:
- query_ligandsIterable[int | str]
The query ligand IDs.
- target_ligandsIterable[int | str]
The target ligand IDs.
- Returns:
- dfpd.DataFrame
the cross similarity results