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Explicit valence issue with rdkit

Status: Open.

#60 In openforcefield/cmiles;

· wutobias opened on May 12, 2021

Problem when loading TorsionDrive qcmol from QCA

Status: Open.

#55 In openforcefield/cmiles;

· wutobias opened on Apr 28, 2021

OpenEye toolkits 2020.2.0 changes

Status: Open.

#54 In openforcefield/cmiles;

· mattwthompson opened on Dec 16, 2020

How to update reference files for new versions of RDKit

Status: Open.

#46 In openforcefield/cmiles;

· mattwthompson opened on Oct 26, 2020

Ideas for future refactor

refactor

Status: Open.

#41 In openforcefield/cmiles;

· mattwthompson opened on May 18, 2020

Better parsing of molecule inputs

Status: Open.

#40 In openforcefield/cmiles;

· mattwthompson opened on Apr 24, 2020

Hydrogens move and stereochemistry flip when reading qcschema molecule

Status: Open.

#36 In openforcefield/cmiles;

· ChayaSt opened on Nov 27, 2019

Generating CMILES ids for an OEMol?

Status: Open.

#35 In openforcefield/cmiles;

· jchodera opened on Sep 9, 2019

WARNING: Proton(s) added/removed

Status: Open.

#34 In openforcefield/cmiles;

· jchodera opened on Sep 9, 2019

Generating a QCSchema JSON from an OEMol?

Status: Open.

#33 In openforcefield/cmiles;

· jchodera opened on Sep 9, 2019

Standardize molecule support through openforcefield.topology.Molecule?

Status: Open.

#32 In openforcefield/cmiles;

· jchodera opened on Sep 9, 2019

Could get_molecule_ids() support OEMol and RDMol input?

Status: Open.

#31 In openforcefield/cmiles;

· jchodera opened on Sep 9, 2019