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MobleyLab
/
chemper
Repository for Chemical Perception Sampling Tools
MIT License
19
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10
forks
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Migrate from Travis CI to GitHub Actions
#102
mattwthompson
closed
2 years ago
10
Fix removed import in Python 3.10
#101
Yoshanuikabundi
closed
2 years ago
1
not able to smirksify double bonds in different clusters for cis/trans butene
#100
wutobias
opened
2 years ago
1
Ring closure bonds missing
#99
jthorton
opened
4 years ago
0
Fix installation doc typo
#98
alexmalins
opened
4 years ago
2
Update miniconda URL
#97
mattwthompson
closed
4 years ago
1
Update miniconda URL
#96
mattwthompson
closed
4 years ago
2
The jupyter notebooks were not updated when name changes occurred.
#95
bannanc
opened
4 years ago
2
Add new release to README
#94
bannanc
closed
4 years ago
3
Add mybinder support for jupyter notebook examples
#93
bannanc
opened
5 years ago
0
add new encrypted license
#92
bannanc
closed
5 years ago
2
Uncomment and fix URL tests
#91
bannanc
opened
5 years ago
0
Make a Chemper conda package
#90
bannanc
closed
3 years ago
8
Decide how to handle possible 'static' methods
#89
bannanc
opened
5 years ago
0
Recursive SMIRKS patterns should be considered
#88
bannanc
opened
5 years ago
0
Remove option to remove one bond or decorator
#87
bannanc
opened
5 years ago
2
Update example jupyter notebooks
#86
bannanc
closed
4 years ago
1
Update adapters to use `collections.abc`?
#85
bannanc
opened
5 years ago
2
Raise error if SMIRKS pattern has no indexed atoms? or update is_valid?
#84
bannanc
closed
4 years ago
1
Rename `ChemPerGraph` to `SingleGraph`
#83
bannanc
closed
4 years ago
1
API change, major doc string update, and cleaning up READMEs
#82
bannanc
closed
4 years ago
20
add logo
#81
bannanc
closed
5 years ago
1
Update badges
#80
bannanc
closed
4 years ago
0
Fix version conflict in ReadTheDocs
#79
bannanc
closed
5 years ago
2
Verify OpenEye license when checking for toolkits
#78
bannanc
closed
4 years ago
0
Double check all example code is being tested
#77
bannanc
closed
4 years ago
0
update README
#76
bannanc
closed
5 years ago
1
Make sure there is no (or at least hight) max substructure search
#75
bannanc
closed
5 years ago
2
Fix inconsistencies with scoring ties in networkx
#74
bannanc
opened
5 years ago
2
Update __str__ for mol_toolkit atoms and bonds
#73
bannanc
closed
4 years ago
0
[WIP] makes protein SMIRNOFF
#72
bannanc
closed
5 years ago
8
Version update
#71
bannanc
closed
5 years ago
1
Add everything from CookieCutter
#70
bannanc
closed
5 years ago
21
Update README before creating release
#69
bannanc
closed
5 years ago
2
Test Python 3.6 on Travis
#68
bannanc
closed
5 years ago
5
Use conda to install when possible
#67
bannanc
closed
5 years ago
1
Update travis python
#66
bannanc
closed
5 years ago
1
Update decoration order and environment parsing fixes
#65
bannanc
closed
5 years ago
9
Add Windows testing support
#64
bannanc
closed
5 years ago
1
Is pathlib better than os for file management?
#63
bannanc
closed
5 years ago
1
Fix Decorator order to be consistently bug free
#62
bannanc
closed
5 years ago
1
Clean up code by improving coverage and following lgtm
#61
bannanc
closed
5 years ago
0
Fix symmetry for torsions
#60
bannanc
closed
5 years ago
3
Fix bug relating to how symmetry around valence terms is addressed
#59
bannanc
closed
5 years ago
2
Update the way layers are added per issue #56
#58
bannanc
closed
5 years ago
3
Change recursive functions to while loops
#57
bannanc
opened
5 years ago
1
Fix bugs in `cluster_graph` on how "layers" are added
#56
bannanc
closed
5 years ago
2
Add any suggestions from closed PRs
#55
bannanc
closed
4 years ago
3
Extract SMIRKS reducing into its own class
#54
bannanc
closed
5 years ago
1
Should be trying variable numbers of layers?
#53
bannanc
opened
5 years ago
1
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