Auto3D.auto3D.smiles2mols

Auto3D.auto3D.smiles2mols(smiles: list[str], args: Auto3DOptions) → list[Mol]

Find low-energy conformers for a list of SMILES.

A convenient single-process function for small batches. For larger batches (>150 SMILES), use the main() function for better performance.

Parameters:

  • smiles – List of SMILES strings to generate conformers for.

  • args – Configuration options as an Auto3DOptions instance.

Returns:

List of RDKit Mol objects representing low-energy conformers.

Raises:

ConfigurationError – If neither k nor window is specified.