Issues

• cannot import name 'gafftools' from 'openmoltools'

  choderalab/openmoltools#310 · Filter by author kapilaGIT opened on Dec 22, 2023

• Protein-ligand OpenMM example - generating chemical .xml files

  choderalab/openmoltools#309 · Filter by author gcorso opened on Aug 5, 2022

• Remove forcefield generators

  deprecation
  choderalab/openmoltools#305 · Filter by author jchodera opened on May 29, 2021 · v0.8.9

• typo in docstring of openeye.py

  choderalab/openmoltools#300 · Filter by author vtlim opened on Mar 9, 2020

• run_tleap raises exception running on Ambertools 19

  choderalab/openmoltools#299 · Filter by author badisa opened on Mar 8, 2020

• Issues recognizing GAFF2 atom type

  choderalab/openmoltools#292 · Filter by author eventfulsean opened on Oct 16, 2019

• packmol bond order error

  choderalab/openmoltools#287 · Filter by author guoweiqi opened on May 29, 2019
  1

• Clean up openmoltools/chemicals

  choderalab/openmoltools#286 · Filter by author jchodera opened on Mar 17, 2019

• Change forcefield_generators.generateOEMolFromTopologyResidue to use molecule_to_mol2

  bug
  choderalab/openmoltools#284 · Filter by author jchodera opened on Mar 14, 2019
  2

• Update travis tests and repository structure to use MolSSI cookiecutter

  choderalab/openmoltools#283 · Filter by author jchodera opened on Mar 14, 2019

• Unable to get the correct tleap comand with build_mixture_prmtop

  choderalab/openmoltools#277 · Filter by author jeewonyang opened on Aug 24, 2018

• openeye.get_charges() emits warning

  enhancement
  choderalab/openmoltools#276 · Filter by author jchodera opened on Jul 20, 2018
  2

  

• Better way to select between legacy OEAssignPartialCharges and OEAssignCharges

  choderalab/openmoltools#270 · Filter by author jchodera opened on Mar 18, 2018

• Migration of forcefield_generators.py to openmm-forcefields

  choderalab/openmoltools#256 · Filter by author jchodera opened on May 14, 2017

• Migrate to new OpenEye charging engine

  choderalab/openmoltools#252 · Filter by author davidlmobley opened on Mar 17, 2017
  1

• Potential python 3.x issue in calling ambertools

  choderalab/openmoltools#244 · Filter by author jchodera opened on Dec 14, 2016

• Add more informative error messages when get_charges fails

  choderalab/openmoltools#230 · Filter by author jchodera opened on Jul 7, 2016

• Add more informative output to the force comparison in system_checker

  choderalab/openmoltools#227 · Filter by author davidlmobley opened on Jul 4, 2016
  4

• Debug issues with generateForceFieldFromMolecules

  choderalab/openmoltools#224 · Filter by author jchodera opened on May 30, 2016

• Packmol error

  choderalab/openmoltools#223 · Filter by author jchodera opened on May 27, 2016
  4

  

• Adding protons

  choderalab/openmoltools#218 · Filter by author jchodera opened on Apr 19, 2016

• openmoltools.openeye.molecule_to_mol2 changes atom names

  choderalab/openmoltools#215 · Filter by author jchodera opened on Apr 9, 2016
  8

• Allow charge generation to fail gracefully

  choderalab/openmoltools#208 · Filter by author pgrinaway opened on Mar 18, 2016
  2

• Lots of OpenEye warnings

  choderalab/openmoltools#201 · Filter by author jchodera opened on Mar 6, 2016
  24

• Have openmoltools-dev build for multiple platforms

  choderalab/openmoltools#192 · Filter by author jchodera opened on Feb 23, 2016