compare_molecules
How similar two small molecules are: Tanimoto under six RDKit fingerprints (Morgan/ECFP4, atom pair, topological torsion, RDKit path, pattern, MACCS), every DataStructs metric (Tanimoto, Dice, cosine, Sokal, Russell, Rogot-Goldberg, all-bit, Kulczynski, McConnaughey, asymmetric, Braun-Blanquet, on-bit, Tversky) on the chosen one, and count-based Tanimoto, Dice and Tversky on Morgan counts. The first molecule is the query.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| other | Yes | the structure to compare it with: SMILES or a molfile. | |
| _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. | |
| molecule | Yes | the query structure: SMILES or a molfile. | |
| tversky_a | No | Tversky's weight on bits only the query has, 0–1. | |
| tversky_b | No | Tversky's weight on bits only the other has, 0–1. | |
| fingerprint | No | the fingerprint every metric is read on. Values: morgan (Morgan (ECFP4)), atomPair (Atom pair), torsion (Topological torsion), path (RDKit path), pattern (Pattern), maccs (MACCS keys). | morgan |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| metrics | Yes | every metric on the chosen fingerprint, keyed Tanimoto, Dice, Cosine, Sokal, Russel, RogotGoldberg, AllBit, Kulczynski, McConnaughey, Asymmetric, BraunBlanquet, OnBit, Tversky | |
| summary | Yes | the comparison in words, generated from this run | |
| count_similarity | Yes | Tanimoto, Dice and Tversky on unfolded Morgan radius-2 counts | |
| tanimoto_by_fingerprint | Yes | per fingerprint: kind, length, bits set in each molecule, bits in common, Tanimoto |