cgexplore.utilities.optimise_ligand

cgexplore.utilities.optimise_ligand(molecule, name, output_dir, forcefield, platform)[source]

Optimise a building block.

Parameters:

  • molecule (Molecule) – The molecule to optimise.

  • name (str) – Name to use for naming output files. E.g. produces a file {name}_opted1.mol in output_dir.

  • output_dir (Path) – Directory to save outputs of optimisation process.

  • forcefield (ForceField) – Define the forces used in the molecule.

  • platform (str | None) – Which platform to use with OpenMM optimisation. Options are CPU or CUDA. More are available but may not work well out of the box.

Returns:

An stk molecule.

Return type:

Molecule