Top openff-toolkit issues

Automating QCArchive dataset submission

jthorton picture jthorton·12 Feb 2020·20 Comments

Current OpenEyeToolkitWrapper.from_file interpret incorrectly AlkEthOH atom types

andrrizzi picture andrrizzi·19 Jan 2019·10 Comments

Toolkit-dependent differences in how some atomic primitives are interpreted in chemical_environment_matches

bug external dependencies under discussion
maxentile picture maxentile·9 Feb 2020·26 Comments
👀1

Post translational modifications example/tutorial

DNA2RNA picture DNA2RNA·28 Jul 2020·12 Comments

Example for putting a ligand into a box of water and equilibrating it

medium examples medium
j-wags picture j-wags·18 Feb 2021·8 Comments
👍3

Versioning scheme for forcefield files

api breaking high enhancement high under discussion
j-wags picture j-wags·9 Apr 2019·44 Comments

Is "!1..." a typo in the smirnoff99Frostt

bug high
drmeister picture drmeister·8 Apr 2019·17 Comments

conda install -c omnia openforcefield installs 0.0.4

mieczyslaw picture mieczyslaw·8 Dec 2020·7 Comments

Make `offmol.smirnoff_impropers` and `offmol.single_impropers`

medium medium
maxentile picture maxentile·16 Oct 2020·6 Comments

GLOBAL_TOOLKIT_REGISTRY does not behave as anticipated

bug high medium
j-wags picture j-wags·21 Jan 2020·17 Comments
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