Top openff-toolkit issues

Add functionality to create OFFMols with specific indexing

high high
j-wags picture j-wags·1 Nov 2019·8 Comments

Standard release process

documentation workflow
j-wags picture j-wags·24 Apr 2019·10 Comments

Migrate openforcefield to openff.toolkit

SimonBoothroyd picture SimonBoothroyd·6 Jan 2021·8 Comments
👍2

Toolkit-dependent behavior of Molecule.from_qcschema for two QCA records

bug external dependencies under discussion
maxentile picture maxentile·22 Oct 2020·5 Comments

Conda install (@ 2020, Apr. 13) automatically install version 0.04 (the oldest version)

Kael-the-Mad picture Kael-the-Mad·13 Apr 2020·25 Comments

AmberTools19 compute_partial_charges_am1bcc fails on acetate

j-wags picture j-wags·28 Feb 2020·10 Comments

Make simple usage examples for various simulation packages

examples
davidlmobley picture davidlmobley·12 Oct 2018·12 Comments

Raise exception when generic parameters are assigned

enhancement question
bannanc picture bannanc·17 Nov 2017·24 Comments

Unable to export system to CHARMM format

j-wags picture j-wags·15 Apr 2020·13 Comments

Testing refactor

code cleanup medium medium refactoring tests
jthorton picture jthorton·27 Feb 2020·4 Comments
👍1
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