cluster_molecules
Cluster or diversity-pick a list of small molecules on 1 − Tanimoto of Morgan radius-2 fingerprints: Butina sphere exclusion (RDKit ClusterData, optional reordering), MaxMin diversity picking (RDKit MaxMinPicker, seeded), or average linkage (UPGMA) cut into k clusters. Indices are 0-based.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| seed | No | MaxMin: seed of the first pick, as RDKit's seed. | |
| picks | No | MaxMin: how many structures to pick. | |
| _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. | |
| method | No | the clustering method. Values: butina (Butina (sphere exclusion)), maxmin (MaxMin diversity pick), average (Average linkage (UPGMA)). | butina |
| _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. | |
| clusters | No | average linkage: how many clusters to cut the tree into. | |
| molecules | Yes | the structures: one SMILES or molfile per entry. | |
| threshold | No | Butina: neighbors within this distance (1 − Tanimoto), 0–1. | |
| reordering | No | Butina: recount unassigned neighbors after each cluster. |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| picks | Yes | MaxMin: input indices in pick order | |
| groups | Yes | Butina and average linkage: clusters of input indices (Butina: centroid first) | |
| unread | Yes | input indices RDKit could not read, left out | |
| summary | Yes | the clustering in words, generated from this run |