search

xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
22 stars 1 forks source link

Improve the TorsionPruner class #42

Closed shihchengli closed 1 year ago

shihchengli commented 1 year ago

Description

Some changes to let the pruner be more flexible.

  1. Allow user to provide torsional sets in TorsionPruner
  2. Can exclude methyl groups in TorsionPruner if needed

    Question

    Instead of using torsions as input of initialize_torsions_list and initialize_torsions_list to set the value of torsions_list, would it be better to treat the torsions_list as a class property and define a setter to set the value of torsions_list?