estimate_umansysprop
Predict thermophysical properties from a SMILES string using UManSysProp group-contribution methods, removing the need for the legacy web interface.
Instructions
Run UManSysProp group-contribution estimates without its legacy web UI.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| smiles | Yes | ||
| temperature_k | No | ||
| critical_method | No | nannoolal | |
| boiling_point_method | No | nannoolal |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||