compute_descriptors
Calculates 2D physicochemical descriptors (MW, logP, TPSA, H-bond donors/acceptors, rotatable bonds, ring counts) for molecules and returns path to a CSV file.
Instructions
Compute 2D physicochemical molecular descriptors (MW, logP, TPSA, H-bond donors/acceptors, rotatable bonds, ring counts, etc.) with Canvas. Synchronous — returns the path to a CSV of descriptors, one row per molecule.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| input_path | Yes | ||
| output_path | No |