0.1.0 - 2023.07.27

Added

• toff.utils.generate_structure. this function can now be used to also take parameters from GAFF and/or Espaloma. For that openmmforcefields must be installed.
  In the case of Espaloma, this module has to be installed as well.

Changed

• Now the default force field in the class toff.utils.Parameterize is selected base on the keyword force_field_type. They are:
  • openff -> openff_unconstrained-2.0.0.offxml
  • gaff -> gaff-2.11
  • espaloma -> espaloma-0.2.2

0.0.2 - 2023.03.27

Added

• toff.utils.get_rdkit_mol accept sdf molecules too. Only the first molecule/conformer will be used.
• Example using the safe_naming_prefix on toff.utils.Parameterize.

0.0.1 - 2023.01.08

Changed

• toff.utils.confgen now check if it is needed to generate a conformation and add hydrogens.

Removed

• Parameter gen_conformer from toff.utils.get_rdkit_mol and toff.utils.parameterize.__call__.

Added

• toff.utils.safe_naming. Add a prefix to the atom types.
• safe_naming_prefix keyword on toff.utils.Parameterize. It uses the previous function if some string is provided.
• max_iter to toff.utils.charge_sanitizer. Maximum number of iteration in case of charge correction.

Fixed

• Improve documentation

0.0.0-alpha2 - 2022.11.02

Pre-release