enumerate_reaction
Run a reaction SMARTS over lists of reactants, every combination, with RDKit's reaction engine: one list per reactant template, in template order. Pick one of 94 library reactions (the 58 robust organic reactions of Hartenfeller et al. 2011 and 36 click-chemistry reactions, as AutoGrow4 encodes them) or pass your own SMARTS. Each product is sanitised; a product set is kept only when every product in it sanitises. Indices are 0-based.
Input 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. | |
| smarts | No | your own reaction SMARTS, reactants>>products. Only applies when template is custom. | |
| _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. | |
| template | No | the library reaction to run, or custom for your own SMARTS. | 83_Schotten_Baumann_amide |
| reactants | Yes | one list of SMILES or molfiles per reactant template, in template order. | |
| max_combinations | No | stop after this many reactant combinations. |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| capped | Yes | true when the run stopped at max_combinations | |
| summary | Yes | the run in words: products, combinations, and what was dropped or capped | |
| products | Yes | every product set as SMILES with the 0-based index of each reactant that made it |