Top openff-toolkit issues

to/from_openeye can not distinguish None vs. all-zero partial charges

j-wags picture j-wags·20 Feb 2020·2 Comments

Test and add docker installation instructions

documentation medium medium
j-wags picture j-wags·10 Sep 2019·5 Comments

Discussion about explicit units for each parameter in SMIRNOFF version 0.3

question under discussion
yudongqiu picture yudongqiu·4 Jul 2019·33 Comments

Charge Assignment from molecule is failing

bug
nividic picture nividic·5 Jun 2019·5 Comments

Conformer generation failed for some of the benchmarkset molecules

bug external dependencies
proteneer picture proteneer·14 May 2019·11 Comments

TIP3P parameters have incorrect units

bug low high
j-wags picture j-wags·10 May 2019·3 Comments
👍1

Base class for TopologyMolecule/Bond/Atom and Molecule/Bond/Atom

api breaking high refactoring
andrrizzi picture andrrizzi·28 Mar 2019·4 Comments

ToolkitWrapper.from_smiles accepts SMILESes with ambiguous stereochemistry

j-wags picture j-wags·7 Nov 2018·12 Comments

Preserve Molecule core properties through RDMol/OEMol conversions

high reliability under discussion
j-wags picture j-wags·6 Nov 2018·8 Comments

Where should simtk.unit.Quantities be enforced?

j-wags picture j-wags·24 Oct 2018·4 Comments
 Previous issues
Next issues