MobleyLab chemper issues

MobleyLab / chemper

Repository for Chemical Perception Sampling Tools

MIT License

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issues

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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 3 years ago
0
Fix installation doc typo

#98 alexmalins opened 3 years ago
0
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 4 years ago
0
add new encrypted license

#92 bannanc closed 4 years ago
2
Uncomment and fix URL tests

#91 bannanc opened 4 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