issues
search
volkamerlab
/
KinaseFocusedFragmentLibrary
Subpocket-based fragmentation and recombination of kinase inhibitors
MIT License
6
stars
0
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Update README with custom Kinfraglib update
#37
kabu00002
opened
1 month ago
1
Updated KinaseFocusedLibrary
#36
kabu00002
closed
3 months ago
1
installation and fragment library
#35
dgcovell
closed
7 months ago
2
Store correct BRICS environments per fragment
#34
AndreaVolkamer
closed
7 months ago
0
Some ligands can not be reconstructed
#33
AndreaVolkamer
closed
6 months ago
0
ResolvePackageNotFound: - pymol
#32
kabu00002
closed
2 months ago
0
Store the ligand to fragment mapping
#31
mbackenkoehler
closed
1 year ago
1
Code refactoring with OpenCADD-KLIFS/pocket
#30
dominiquesydow
opened
1 year ago
0
KLIFS download is missing KLIFS_export.csv
#29
mbackenkoehler
closed
1 year ago
2
Rerun code base with new data and new use cases
#28
dominiquesydow
closed
1 year ago
1
Replace samoturk/pymol with conda-forge/pymol-open-source
#27
dominiquesydow
closed
3 months ago
0
Recombination: Allow for empty subpocket pools
#26
dominiquesydow
closed
1 year ago
0
Do not save matched indicies (counts only)
#25
dominiquesydow
closed
3 years ago
1
Prepare ChEMBL dataset
#24
dominiquesydow
closed
4 years ago
0
Save preprocessing output to `fragment_library` folder
#23
dominiquesydow
closed
3 months ago
0
Get highest similarity between ligand and ChEMBL
#22
dominiquesydow
closed
4 years ago
0
Separate library and application layer
#21
dominiquesydow
closed
4 years ago
0
Update input/output file system structure
#20
dominiquesydow
closed
3 years ago
1
Recombination output: text instead of pickle
#19
dominiquesydow
closed
3 years ago
1
Wrong connectivity for atoms with multiple dummy atoms
#18
dominiquesydow
closed
4 years ago
0
Ligand analysis: Substructure of original ligand?
#17
dominiquesydow
closed
4 years ago
1
Specify __init__.py imports
#16
dominiquesydow
closed
4 years ago
0
Specify * imports
#15
dominiquesydow
closed
4 years ago
2
Enhance CLI entry points
#14
dominiquesydow
opened
4 years ago
0
Rename package?
#13
dominiquesydow
closed
2 months ago
2
Fragment analysis step: List needed notebooks in README
#12
dominiquesydow
closed
4 years ago
0
Ligand analysis step: Check CLI input files
#11
dominiquesydow
opened
4 years ago
1
Set up package and CLI entry point
#10
dominiquesydow
closed
4 years ago
2
Recombination step: Add input flexibility
#9
dominiquesydow
opened
4 years ago
1
[Do not merge] Review full code
#8
dominiquesydow
closed
3 years ago
2
Cookiecutter
#7
paulaju
closed
4 years ago
0
Development mode
#6
paulaju
closed
4 years ago
1
Valid subpocket connections
#5
paulaju
closed
4 years ago
0
[Do not merge] Hydrogen bonds
#4
paulaju
closed
3 years ago
1
BRICS rules in recombination
#3
paulaju
closed
4 years ago
0
Package structure -> apply MolSSI's cookiecutter
#2
jaimergp
closed
4 years ago
1
Memory opt
#1
paulaju
closed
5 years ago
1