Top openff-toolkit issues

Implement ForceField.to_file and to_string

api extension medium high
j-wags picture j-wags·24 Apr 2019·7 Comments

Review and narrow list of OpenEyeToolkitWrapper-supported formats

low high reliability
j-wags picture j-wags·10 Apr 2019·7 Comments
👍1

Improve examples illustrating the simulation of solvated protein systems

documentation low examples
ljmartin picture ljmartin·10 Apr 2019·2 Comments

Remove one between ToolkitWrapper.toolkit_is_available and ToolkitWrapper.is_available

api breaking high
andrrizzi picture andrrizzi·26 Mar 2019·7 Comments
👍1

What to do when rdkit.Chem.AssignStereochemistry does not add chiral code in Molecule.to_rdkit()?

andrrizzi picture andrrizzi·11 Mar 2019·10 Comments

Make all offxml files compatible

bannanc picture bannanc·12 Feb 2019·12 Comments

AmberTools and parmed infrastructure issues

jchodera picture jchodera·26 Dec 2018·7 Comments

Accept only explicit H SMILES?

question
j-wags picture j-wags·6 Dec 2018·8 Comments

Antechamber/sqm fails on about 1% of input

j-wags picture j-wags·2 Nov 2018·28 Comments

Allow registration of paths from other force field packages

davidlmobley picture davidlmobley·28 Apr 2017·22 Comments
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