smiles_to_3d
Convert SMILES strings into single-conformer 3D structures and write them to a file for quick 3D embedding.
Instructions
Generate single-conformer 3D structures from a list of SMILES strings and write them to one file. Good for quick 3D embedding; for full ligand preparation (ionization, tautomers, stereoisomer enumeration) use the ligprep tool instead. Returns per-molecule results and the output path.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| smiles | Yes | ||
| output_format | No | sdf | |
| output_path | No | ||
| titles | No | ||
| require_stereo | No |