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volkamerlab
/
opencadd
A Python library for structural cheminformatics
https://opencadd.readthedocs.io
MIT License
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Add KLIFS structure conformation data
#108
dominiquesydow
closed
2 years ago
1
Add KLIFS drugs data
#107
dominiquesydow
closed
2 years ago
1
KLIFS: Drop remotely unavailable structures from local database
#106
dominiquesydow
closed
2 years ago
1
Different results from different KLIFS APIs
#105
schallerdavid
closed
2 years ago
3
Pocket: Cast sphere center coordinates numpy.float > float
#104
dominiquesydow
closed
2 years ago
0
KLIFS module: RecursionError with parallelization... again!
#103
dominiquesydow
closed
2 years ago
1
KLIFS module: RecursionError with parallelization
#102
dominiquesydow
closed
2 years ago
0
Update env with matplotlib-base
#101
dominiquesydow
closed
2 years ago
1
Update README + docs incl. conda installation
#100
dominiquesydow
closed
2 years ago
1
Check availability of theseus/mmligner executables
#99
dominiquesydow
closed
2 years ago
1
Module disclaimer: Use logger instead of print
#98
dominiquesydow
closed
2 years ago
1
opencadd conda package
#97
dominiquesydow
closed
2 years ago
4
Update README and environment file
#96
dominiquesydow
closed
2 years ago
1
Add disclaimer about dev stages for different submodules
#95
dominiquesydow
closed
2 years ago
0
Add coverage
#94
pipaj97
closed
2 years ago
3
MDAnalysis 2.0.0: Structures fetched by PDB code do not contain elements
#93
dominiquesydow
opened
2 years ago
1
Mda fix
#92
pipaj97
closed
2 years ago
1
MmLigner fix
#91
pipaj97
closed
2 years ago
2
Cli fix
#90
pipaj97
closed
2 years ago
3
io: DataFrame from PDB: Concat residue ID and insertion code
#89
dominiquesydow
closed
2 years ago
1
Add customized KLIFS exception classes
#88
dominiquesydow
closed
2 years ago
1
Raise exceptions for unexpected KLIFS pockets
#87
dominiquesydow
closed
2 years ago
1
Fix needed for assigning KLIFS pocket residue IDs when loading pocket coordinates (locally)
#86
dominiquesydow
closed
2 years ago
1
Extend KLIFS API usage (drugs, conformations, modifications)
#85
dominiquesydow
closed
2 years ago
0
Pocket: Add pocket/sphere names to NGL GUI
#84
dominiquesydow
closed
1 year ago
3
Specific OpenCadd package and environment creation link
#83
Carlbullish
closed
2 years ago
2
Use redo to query KLIFS database
#82
dominiquesydow
opened
2 years ago
0
Automatize local KLIFS IDs copy (needed for local session)
#81
dominiquesydow
opened
3 years ago
0
Fetch local copy of KLIFS IDs for 20210701 status
#80
dominiquesydow
closed
3 years ago
1
Change logging level INFO to DEBUG
#79
dominiquesydow
opened
3 years ago
0
Read from zipped KLIFS download folder
#78
dominiquesydow
closed
2 years ago
0
Extend comment on unexpected KLIFS API
#77
dominiquesydow
closed
3 years ago
1
NGLview: Read PDB text via TextStructure
#76
dominiquesydow
closed
3 years ago
1
Fetch information for multiple kinases with _one_ API call
#75
dominiquesydow
closed
3 years ago
4
KLIFS multiprocessing
#74
schallerdavid
closed
3 years ago
7
KLIFS corrections
#73
schallerdavid
closed
2 years ago
11
PocketViewer: Show pocket residues only
#72
dominiquesydow
closed
3 years ago
1
UnboundLocalError in MMLigner
#71
jaimergp
closed
2 years ago
1
Initial Standardization module import
#70
Allend95
opened
3 years ago
5
Fix bugs in pocket module
#69
dominiquesydow
closed
3 years ago
0
fix serialization errors in bravado through subclassing
#68
jaimergp
closed
3 years ago
4
databases.klifs: HTML-encoded entities in some strings
#67
jaimergp
closed
2 years ago
1
Refactor pocket module
#66
dominiquesydow
closed
3 years ago
1
Pin parso to 0.8.1 for compartibility with jedi 0.18.0
#65
dominiquesydow
closed
2 years ago
2
Enable pocket retrieval from local pdb files
#64
dominiquesydow
closed
3 years ago
2
Pylint RecursionError
#63
dominiquesydow
closed
2 years ago
8
Add Bioactivties.by_ligand_expo_id for remote module
#62
dominiquesydow
closed
3 years ago
1
Refactor pocket module
#59
dominiquesydow
closed
3 years ago
2
Standardize dtypes in `klifs` module DataFrames
#58
dominiquesydow
closed
3 years ago
1
Add some Jupyter utilities
#57
jaimergp
closed
1 year ago
2
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