Top openff-toolkit issues

Implement Library Charges

high enhancement high
davidlmobley picture davidlmobley·28 Apr 2017·19 Comments

Cannot add a new bond parameter via OFFXML; fails with IncompatibleParameterError: fractional_bondorder_method values are not identical

medium
trevorgokey picture trevorgokey·21 Sep 2020·7 Comments

Determine steps to export to LAMMPS format

j-wags picture j-wags·8 Apr 2020·4 Comments

Cannot create an OpenMM system of T4-protein.mol2

low enhancement medium reliability
trevorgokey picture trevorgokey·9 Feb 2020·4 Comments

Best practice for reproducible saving of parameterized drug

documentation under discussion
ljmartin picture ljmartin·19 Nov 2019·7 Comments
👍2

Cannot create complex parsley system

Alikusay picture Alikusay·13 Nov 2019·3 Comments

Round partial charges to enforce correct integral charge on molecule

medium high under discussion
j-wags picture j-wags·13 Nov 2019·8 Comments

.to_openmm() issue/converting between formats

interoperability
dlukauskis picture dlukauskis·21 Oct 2019·16 Comments

RDMol stereochemistry detector too strict

bug external dependencies under discussion
trevorgokey picture trevorgokey·4 Sep 2019·18 Comments

Issue creating smirnoff systems with example script

error handling
yabmtm picture yabmtm·14 Jun 2019·7 Comments
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