PyORCA.conformers reference

RD Kit conformers

RD Kit can generate random conformers and optimize them using force fields, such as UFF and MMFF94. This cannot replace proper conformer search and the conformers are not guaranteed to be global minima. For small or rigid molecules, however, the generated conformers are generally good initial structures for quantum calculations.

pyorca.conformers.conformer_from_smiles(smiles: str, n_confs: int = 10, force_field: Literal['UFF', 'MMFF94'] = 'UFF', ff_iters: int = 1000) → ConformerResult

Generates single 3D conformer from SMILES.

RDKit is used to create n_confs random conformers, the conformers are optimized using selected MM force field, and the geometry of the conformer with lowest energy is returned.

This is not rigorous conformer search!