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Published November 28, 2022 | Version 3.1.0
Software Open

ale94mleon/MolDrug: 3.1.0 - 2022.11.28

Authors/Creators

  • 1. Universität des Saarlandes

Description

Added
  • moldrug.constraintconf.gen_aligned_conf
  • In case that moldrug.constraintconf.generate_conformers fails with rdkit.Chem.AllChem.ConstrainedEmbed it will try with moldrug.constraintconf.gen_aligned_conf.
  • moldrug.fitness.is_inside_box
  • constraint_check_inside_box arguments to the cost functions of moldrug.fitness. If the coordinates of the constraint conformation are outside the box; use always local_only, by default False
Changed
  • The output error name when constraint fails has a idx prefix. E.g. 33_conf_27_error.pbz2 now is: idx_33_conf_27_error.pbz2. Now it is easy to delete all of this files at the end of the simulation if they are not needed.
Fix
  • Clean code.
  • Improve docs.

Files

ale94mleon/MolDrug-3.1.0.zip

Files (1.5 MB)

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Additional details

Related works

Is supplement to
https://github.com/ale94mleon/MolDrug/tree/3.1.0 (URL)