canonical_tautomer
Read-only
A small molecule's tautomers and the canonical one, as RDKit's TautomerEnumerator finds and scores them: 37 hydrogen-shift transforms (after MolVS and Sitzmann 2010), scored by aromatic rings, twelve weighted groups and hydrogens on P, S, Se and Te, ties to the smaller SMILES. Returns every tautomer, the canonical SMILES, the score and the 0-based atoms (implicit hydrogens, molfile order) a hydrogen moved between.
Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| _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 structure: SMILES or a molfile. | |
| max_tautomers | No | stop the enumeration at this many tautomers. | |
| max_transforms | No | stop after this many transform applications. |
Output Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| summary | Yes | the enumeration in words, with the cap when one was reached | |
| canonical | Yes | RDKit's canonical tautomer, as canonical SMILES | |
| tautomers | Yes | every tautomer enumerated, as canonical SMILES, sorted |