Comments (3)
Some OpenEye failures as well: https://github.com/openforcefield/cmiles/pull/42/checks?check_run_id=1083890256
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Today, I'm not seeing any failures with OpenEye tests
RDKit failures, as of today: https://gist.github.com/mattwthompson/8dd44b88be0551653c33fdc028c02acb
from cmiles.
The gist of #44 is that the test file was manually updated. This fixes the tests in the sense that they run and pass with the most recent version of RDKit, but it's kinda cheating since the tests run against a file that was generating by a script using RDKit 2020. This stems from the unresolved issue of the same version of CMILES producing slightly different "canonical" atom ordering with different underlying toolkits, which has been discussed elsewhere.
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Related Issues (20)
- Spurious missing stereo warnings
- Fix `has_stereo_defined` for rdkit HOT 1
- Detect overdefined stereo
- conda package HOT 1
- cmiles.utils.to_canonical_label failure HOT 2
- Could get_molecule_ids() support OEMol and RDMol input?
- Standardize molecule support through openforcefield.topology.Molecule?
- Generating a QCSchema JSON from an OEMol?
- WARNING: Proton(s) added/removed
- Generating CMILES ids for an OEMol?
- Hydrogens move and stereochemistry flip when reading qcschema molecule HOT 1
- Better parsing of molecule inputs
- Ideas for future refactor
- Discrepancies in re-generated reference data HOT 1
- How to update reference files for new versions of RDKit
- RDKit 2020.09.3 changes
- OpenEye toolkits 2020.2.0 changes
- Problem when loading TorsionDrive qcmol from QCA HOT 4
- Explicit valence issue with rdkit HOT 5
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