openkinome kinoml issues

openkinome / kinoml

Structure-informed machine learning for kinase modeling

https://openkinome.org/kinoml/

MIT License

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issues

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Refactoring structural modeling pipelines

#85 schallerdavid closed 2 years ago
2
Update mdanalysis dependency

#84 schallerdavid closed 3 years ago
1
Add klifs data to CI cache

#83 schallerdavid closed 3 years ago
4
Lint and format Github actions

#82 t-kimber closed 2 years ago
2
Black formatting

#81 t-kimber closed 2 years ago
0
Add structure-based object model based on MDAnalysis to replace PDB artifacts

#80 schallerdavid closed 3 years ago
1
Testing of OEdocking

#79 corey-taylor closed 2 years ago
0
OEDocking API deprecated

#78 schallerdavid closed 2 years ago
0
Fix warnings during building docs

#77 schallerdavid closed 3 years ago
4
Refactor multiprocessing handling of Featurizers

#76 schallerdavid closed 3 years ago
1
re-add HM functionalities

#75 AndreaVolkamer opened 3 years ago
2
DataSetProvider multiprocessing

#74 schallerdavid closed 3 years ago
1
(Re)move currently unused HM functionalities

#73 AndreaVolkamer closed 3 years ago
3
Refactor example notebooks

#72 schallerdavid closed 2 years ago
0
Dunbrack clusters

#71 t-kimber opened 3 years ago
1
Remove unnecessary files

#70 t-kimber closed 3 years ago
0
Fix _create_klifs_structure_db

#69 schallerdavid closed 3 years ago
1
API docs are not uptodate

#68 schallerdavid closed 3 years ago
0
Kinase-informed models

#67 t-kimber closed 3 years ago
3
Test notebooks

#66 schallerdavid closed 2 years ago
3
update graph convolutional model.

#65 t-kimber closed 3 years ago
1
Unite yamls

#64 schallerdavid closed 3 years ago
2
Fix return of estimate_input_shape

#63 schallerdavid closed 3 years ago
0
Awkward array with parquet files

#62 t-kimber closed 3 years ago
0
Ensure we create arrays of homogeneous type in DatasetProvider.to_awkward()

#61 jchodera closed 3 years ago
0
Move dask import 2

#60 schallerdavid closed 3 years ago
0
move dask import

#59 schallerdavid closed 3 years ago
1
[WIP] Attempt to simplify test environment YAML

#58 jchodera closed 2 years ago
18
Code coverage

#57 t-kimber opened 3 years ago
0
Document hierarchy of molecular representation classes

#56 t-kimber opened 3 years ago
1
Update yaml

#55 schallerdavid closed 3 years ago
1
Add CI badge to README

#54 jchodera closed 3 years ago
0
Ligand-based model fix

#53 t-kimber closed 3 years ago
0
Multiprocessing for structural modeling

#52 schallerdavid closed 3 years ago
2
fix kinomescan test for consistent ordering

#51 schallerdavid closed 3 years ago
2
Test failures

#50 schallerdavid closed 3 years ago
2
Tests for structural modeling

#49 schallerdavid closed 3 years ago
1
Graph Convolutional Neural Network

#48 t-kimber closed 3 years ago
1
Parquet metadata

#47 jaimergp opened 3 years ago
2
Move to awkward arrays, loss adapters and other

#46 jaimergp closed 3 years ago
0
KLIFS binding site sequence

#45 t-kimber closed 2 years ago
1
Memory usage during featurization

#44 jaimergp opened 3 years ago
0
ML training

#43 t-kimber closed 3 years ago
1
minor fix

#42 t-kimber closed 3 years ago
3
PyTorch & Python 3.9 won't work together

#41 jaimergp closed 2 years ago
1
fix env?

#40 jaimergp closed 3 years ago
0
Classmethods for `(Multi)XyNpzTorchDataset`

#39 jaimergp closed 3 years ago
0
Ligand Graph Featurizer

#38 t-kimber closed 3 years ago
1
Featurize global dataset

#37 jaimergp closed 3 years ago
2
convert docs to sphinx (WIP)

#36 jaimergp closed 3 years ago
1

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