geometry_build
Generate molecular geometry from a SMILES string, producing coordinate files in PDB or XYZ format for computational chemistry.
Instructions
Generates a geometry for the input SMILES
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| format | Yes | Output file format (default: pdb) | |
| smiles | Yes | SMILES | |
| output_file | Yes | URI to coordinate output file (must be within root path) |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| message | Yes | ||
| success | Yes |