scaffold_network
The scaffold network (Kruger et al. 2020) of a list of small molecules, as RDKit's CreateScaffoldNetwork builds it, under RDKit's default ring-side cuts or the 46 BRICS bond types (Degen 2008). Every node with the structures that contain it and how many times the network made it, and every edge with RDKit's type. Structures over the cut limit are named and left out. Indices are 0-based.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| rules | No | which bonds are cut. Values: rings (Ring side of each cut), brics (BRICS, both sides). | rings |
| _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. |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| edges | Yes | every edge: from and to node indices and its RDKit type | |
| nodes | Yes | every node: SMILES, the input indices containing it, times made | |
| summary | Yes | the network in words, generated from this run |