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19 Open 12 Closed
19 Open 12 Closed
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Issues list

Explicit valence issue with rdkit
#60 opened May 12, 2021 by wutobias
5
Problem when loading TorsionDrive qcmol from QCA
#55 opened Apr 28, 2021 by wutobias
1
4
OpenEye toolkits 2020.2.0 changes
#54 opened Dec 16, 2020 by mattwthompson
How to update reference files for new versions of RDKit
#46 opened Oct 26, 2020 by mattwthompson
Ideas for future refactor refactor
#41 opened May 18, 2020 by mattwthompson
Better parsing of molecule inputs
#40 opened Apr 24, 2020 by mattwthompson
Hydrogens move and stereochemistry flip when reading qcschema molecule
#36 opened Nov 27, 2019 by ChayaSt
1
Generating CMILES ids for an OEMol?
#35 opened Sep 9, 2019 by jchodera
WARNING: Proton(s) added/removed
#34 opened Sep 9, 2019 by jchodera
Generating a QCSchema JSON from an OEMol?
#33 opened Sep 9, 2019 by jchodera
Standardize molecule support through openforcefield.topology.Molecule?
#32 opened Sep 9, 2019 by jchodera
Could get_molecule_ids() support OEMol and RDMol input?
#31 opened Sep 9, 2019 by jchodera
cmiles.utils.to_canonical_label failure
#30 opened Sep 7, 2019 by jchodera
2
Detect overdefined stereo
#27 opened May 27, 2019 by ChayaSt
Spurious missing stereo warnings
#22 opened May 2, 2019 by ChayaSt
Add examples that start with oemol/rdmol/qcschema
#18 opened Apr 4, 2019 by bannanc
2
Ambiguous hydrogen counts question Further information is requested
#12 opened Dec 5, 2018 by ChayaSt
4
Add universal identifier enhancement New feature or request
#5 opened Nov 11, 2018 by ChayaSt
3
canonical isomeric smiles sometimes has explicit hydrogen bug Something isn't working
#4 opened Nov 11, 2018 by ChayaSt
4
ProTip! Exclude everything labeled bug with -label:bug.