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45 Open 93 Closed
45 Open 93 Closed
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Issues list

cannot import name 'gafftools' from 'openmoltools'
#310 opened Dec 22, 2023 by kapilaGIT
Protein-ligand OpenMM example - generating chemical .xml files
#309 opened Aug 5, 2022 by gcorso
Remove forcefield generators deprecation Deprecation warning
#305 opened May 29, 2021 by jchodera v0.8.9
typo in docstring of openeye.py
#300 opened Mar 9, 2020 by vtlim
run_tleap raises exception running on Ambertools 19
#299 opened Mar 8, 2020 by badisa
Issues recognizing GAFF2 atom type
#292 opened Oct 16, 2019 by eventfulsean
packmol bond order error
#287 opened May 29, 2019 by guoweiqi
1
Clean up openmoltools/chemicals
#286 opened Mar 17, 2019 by jchodera
Change forcefield_generators.generateOEMolFromTopologyResidue to use molecule_to_mol2 bug
#284 opened Mar 14, 2019 by jchodera
2
Update travis tests and repository structure to use MolSSI cookiecutter
#283 opened Mar 14, 2019 by jchodera
Unable to get the correct tleap comand with build_mixture_prmtop
#277 opened Aug 24, 2018 by jy634
openeye.get_charges() emits warning enhancement
#276 opened Jul 20, 2018 by jchodera
@jchodera
2
Better way to select between legacy OEAssignPartialCharges and OEAssignCharges
#270 opened Mar 18, 2018 by jchodera
Migration of forcefield_generators.py to openmm-forcefields
#256 opened May 14, 2017 by jchodera
Migrate to new OpenEye charging engine
#252 opened Mar 17, 2017 by davidlmobley
1
Potential python 3.x issue in calling ambertools
#244 opened Dec 14, 2016 by jchodera
Add more informative error messages when get_charges fails
#230 opened Jul 7, 2016 by jchodera
Add more informative output to the force comparison in system_checker
#227 opened Jul 4, 2016 by davidlmobley
4
Debug issues with generateForceFieldFromMolecules
#224 opened May 30, 2016 by jchodera
Packmol error
#223 opened May 27, 2016 by jchodera
@jchodera
4
Adding protons
#218 opened Apr 19, 2016 by jchodera
openmoltools.openeye.molecule_to_mol2 changes atom names
#215 opened Apr 9, 2016 by jchodera
8
Allow charge generation to fail gracefully
#208 opened Mar 18, 2016 by pgrinaway
2
Lots of OpenEye warnings
#201 opened Mar 6, 2016 by jchodera
24
Have openmoltools-dev build for multiple platforms
#192 opened Feb 23, 2016 by jchodera
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