map_chemical_space
Principal components of a list of small molecules, computed as R's prcomp computes them, on the scaled property table or on Morgan radius-2 bits: each structure's scores on PC1 and PC2, every component's standard deviation and variance share, the property loadings, and constant properties left out. Indices are 0-based.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| space | No | what the components are taken over. Values: descriptors (Properties (scaled)), morgan (Morgan bits (ECFP4)). | descriptors |
| _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 |
|---|---|---|---|
| points | Yes | per mapped structure: its index and its PC1 and PC2 scores | |
| summary | Yes | the map in words, generated from this run | |
| explained | Yes | the share of the total variance each component carries |