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openkinome
/
kinoml
Structure-informed machine learning for kinase modeling
https://openkinome.org/kinoml/
MIT License
51
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21
forks
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ImportError/GLIBC issue using Openeye 2023.2.3
#135
sukritsingh
opened
4 months ago
0
Update README.md
#134
raquellrios
opened
8 months ago
0
Update README.md
#133
raquellrios
opened
8 months ago
0
Update README.md
#132
raquellrios
opened
8 months ago
0
removed unnecessary files
#131
raquellrios
closed
8 months ago
1
added _build for website docs
#130
raquellrios
closed
8 months ago
1
Feature/remove duplicated files
#129
raquellrios
closed
9 months ago
1
New documentation and tutorials
#128
raquellrios
closed
9 months ago
2
Updated README and added experiments directory
#127
raquellrios
closed
10 months ago
1
Include Kincore information as a data provider
#126
ijpulidos
opened
11 months ago
0
Fix DOCS
#125
schallerdavid
closed
1 year ago
0
Fix CI
#124
schallerdavid
closed
1 year ago
1
Biotite 0.33.0 causes HTTP 404 error (when accessing PDB)
#123
DominikJulian
opened
2 years ago
0
dead kernel for example notebooks without openeye license
#122
schallerdavid
opened
2 years ago
0
merge chembl provider tests
#121
schallerdavid
closed
2 years ago
1
Update providers for proper toolkit and protein_type handling
#120
schallerdavid
closed
2 years ago
2
ignore tests in report
#119
schallerdavid
closed
2 years ago
0
Suggestions from Dominik
#118
schallerdavid
closed
2 years ago
2
Add notebook tests to codecov
#117
schallerdavid
closed
2 years ago
5
log failures to file
#116
schallerdavid
closed
2 years ago
2
Fix docs
#115
schallerdavid
closed
2 years ago
0
fix unknown smiles
#114
schallerdavid
closed
2 years ago
1
New notebooks
#113
schallerdavid
closed
2 years ago
2
KLIFS conformations featurizer
#112
schallerdavid
closed
2 years ago
2
Old featurizer
#111
schallerdavid
opened
2 years ago
1
Old examples
#110
schallerdavid
opened
2 years ago
1
Old examples
#109
schallerdavid
closed
2 years ago
2
Old examples
#108
schallerdavid
closed
2 years ago
2
Rework object model
#107
schallerdavid
closed
2 years ago
4
Featurizers using Schrodinger tools
#106
schallerdavid
closed
2 years ago
2
Multiple poses
#105
schallerdavid
closed
2 years ago
0
Add and use a separate yml for building docs
#104
schallerdavid
closed
2 years ago
2
Remove Travis
#103
t-kimber
closed
2 years ago
1
OpenCADD via conda-forge
#102
schallerdavid
closed
2 years ago
1
Delete Travis
#101
t-kimber
closed
2 years ago
2
Enable use of CUDA for training if available
#100
jchodera
opened
2 years ago
0
Allow environment variable to set number of threads to use
#99
jchodera
opened
2 years ago
0
Check lint warnings
#98
schallerdavid
closed
2 years ago
0
Multiprocessing ligand attributes lost
#97
schallerdavid
closed
2 years ago
1
Posit template
#96
schallerdavid
closed
2 years ago
0
Travis CI Security Breach Notice
#95
Lnaden
closed
2 years ago
1
Implement OEPositDockingFeaturizer and tests
#94
schallerdavid
closed
3 years ago
0
Use system_dict to hold system-specific information
#93
schallerdavid
closed
3 years ago
0
Fix multiprocessing of structural featurizers
#92
schallerdavid
closed
3 years ago
2
Klifs featurizers
#91
schallerdavid
closed
2 years ago
0
Fred docking
#90
schallerdavid
closed
3 years ago
1
Basic Structure featurizer
#89
schallerdavid
closed
3 years ago
0
Correctly handle abstract classes
#88
schallerdavid
opened
3 years ago
0
Notebook tests with cell execution times
#87
schallerdavid
opened
3 years ago
3
Fix apply mutations
#86
schallerdavid
closed
3 years ago
1
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