activity_cliffs
SALI activity cliffs (Guha & Van Drie 2008) in a list of small molecules with one activity each: every pair scored as the activity difference over one minus the Tanimoto similarity of RDKit path fingerprints, steepest first; identical fingerprints with different activities score Infinity. Indices are 0-based.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| scale | No | how the activities are read. Values: pIc50Um (pIC50 from a µM IC50), asGiven (As given). | pIc50Um |
| _files | No | The project: record references shaped like _subject. Their records become library documents a tool names in sequences/parts/document; a trace or alignment is found by file name. | |
| _subject | No | The record to act on: exactly one of sequence, accession (+source), sample (an id from list_samples) or file ({name, text} or {name, base64}); record_index picks one record of several. | |
| molecules | Yes | the structures: one SMILES or molfile per entry. | |
| activities | Yes | one number per structure, in the same order; a non-number leaves it out. |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| pairs | Yes | every pair, highest SALI first: i the more active, j, similarity, SALI | |
| summary | Yes | the cliffs in words, generated from this run |