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openforcefield
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cmiles
Generate canonical molecule identifiers for quantum chemistry database
https://cmiles.readthedocs.io
MIT License
23
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Explicit valence issue with rdkit
#60
wutobias
opened
3 years ago
5
Fix shape comparisons in geometry array
#59
mattwthompson
closed
3 years ago
1
Bump codecov/codecov-action from 1 to 1.5.0
#58
dependabot[bot]
closed
3 years ago
2
Bump conda-incubator/setup-miniconda from 2 to 2.1.1
#57
dependabot[bot]
closed
3 years ago
1
Bump actions/checkout from 2 to 2.3.4
#56
dependabot[bot]
closed
3 years ago
1
Problem when loading TorsionDrive qcmol from QCA
#55
wutobias
opened
3 years ago
4
OpenEye toolkits 2020.2.0 changes
#54
mattwthompson
opened
3 years ago
0
Update test files for RDKit 2020.09.3
#53
mattwthompson
closed
3 years ago
1
RDKit 2020.09.3 changes
#52
mattwthompson
closed
3 years ago
0
Add .gitattributes files to include version in packaging
#51
mattwthompson
closed
3 years ago
0
Bump conda-incubator/setup-miniconda from v1 to v2
#50
dependabot[bot]
closed
3 years ago
1
goanpeca -> conda-incubator
#49
mattwthompson
closed
3 years ago
0
Add dependabot
#48
mattwthompson
closed
3 years ago
0
Update test files for RDKit 2020.09.1
#47
mattwthompson
closed
3 years ago
2
How to update reference files for new versions of RDKit
#46
mattwthompson
opened
3 years ago
0
Revert "Drop cron job while tests are failing"
#45
mattwthompson
closed
3 years ago
1
Updates for RDKit 2020 changes
#44
mattwthompson
closed
3 years ago
3
Discrepancies in re-generated reference data
#43
mattwthompson
closed
3 years ago
1
Drop cron job while tests are failing
#42
mattwthompson
closed
3 years ago
1
Ideas for future refactor
#41
mattwthompson
opened
4 years ago
0
Better parsing of molecule inputs
#40
mattwthompson
opened
4 years ago
0
Failing tests
#39
mattwthompson
closed
3 years ago
3
Assorted maintenance updates
#38
mattwthompson
closed
4 years ago
8
Work around for loading qcmol with explicit valance of 4 for N
#37
ChayaSt
opened
4 years ago
0
Hydrogens move and stereochemistry flip when reading qcschema molecule
#36
ChayaSt
opened
4 years ago
1
Generating CMILES ids for an OEMol?
#35
jchodera
opened
4 years ago
0
WARNING: Proton(s) added/removed
#34
jchodera
opened
4 years ago
0
Generating a QCSchema JSON from an OEMol?
#33
jchodera
opened
4 years ago
0
Standardize molecule support through openforcefield.topology.Molecule?
#32
jchodera
opened
4 years ago
0
Could get_molecule_ids() support OEMol and RDMol input?
#31
jchodera
opened
4 years ago
0
cmiles.utils.to_canonical_label failure
#30
jchodera
opened
4 years ago
2
conda package
#29
jchodera
closed
3 years ago
1
remove identifiers field from qcschema molecule
#28
ChayaSt
closed
5 years ago
0
Detect overdefined stereo
#27
ChayaSt
opened
5 years ago
0
Add atom map to molecule
#26
ChayaSt
closed
5 years ago
5
bug fix
#25
ChayaSt
closed
5 years ago
0
Add human readable canonical labels
#24
ChayaSt
closed
5 years ago
1
Fix `has_stereo_defined` for rdkit
#23
ChayaSt
closed
5 years ago
1
Spurious missing stereo warnings
#22
ChayaSt
opened
5 years ago
0
Assigning formal charge can lead to changes in hydrogen counts
#21
ChayaSt
closed
5 years ago
1
Drop implicit H that gets added for negative N and other fixes
#20
ChayaSt
closed
5 years ago
2
Remove duplicate `oechem.OEMol` in utils `_set_toolkit`
#19
bannanc
closed
5 years ago
1
Add examples that start with oemol/rdmol/qcschema
#18
bannanc
opened
5 years ago
2
Added preliminary docs
#17
ChayaSt
closed
5 years ago
1
Small fix
#16
ChayaSt
closed
5 years ago
1
[WIP] Fix some problems with atom map indices
#15
ChayaSt
closed
5 years ago
4
A couple of bugfixes
#14
ChayaSt
closed
5 years ago
1
Restrict input to QCSchema and isomeric, explicit H SMILES to avoid ambiguity
#13
ChayaSt
closed
5 years ago
2
Ambiguous hydrogen counts
#12
ChayaSt
opened
5 years ago
4
Canonical atom order without resorting to omega
#11
ChayaSt
closed
5 years ago
2
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