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jensengroup
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propka
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
http://propka.org
GNU Lesser General Public License v2.1
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Add links to https://propka.readthedocs.io/
#79
sobolevnrm
closed
4 years ago
0
Enable ReadTheDocs.io documentation
#78
sobolevnrm
closed
4 years ago
1
enable codecov as a PR check
#77
orbeckst
closed
4 years ago
6
coverage updates
#76
orbeckst
closed
4 years ago
0
remove pandas dependency for tests
#75
orbeckst
closed
4 years ago
0
increase sphinx to >= 3.1 in requirements
#74
orbeckst
closed
4 years ago
7
problems with predicted pKa of glutamic acid
#73
Xumin94
closed
4 years ago
5
Building docs on readthedocs fails
#72
orbeckst
closed
4 years ago
1
Attempt to add coverage.py to testing workflow
#71
sobolevnrm
closed
4 years ago
4
initial sphinx docs
#70
orbeckst
closed
4 years ago
7
basic documentation
#69
orbeckst
closed
4 years ago
3
report coverage from CI
#68
orbeckst
closed
4 years ago
3
Clean up parameter file discovery and handling
#67
sobolevnrm
opened
4 years ago
2
create release 3.2.0
#66
orbeckst
closed
4 years ago
6
Handle KeyError in read_parameter_file
#65
speleo3
closed
4 years ago
6
add json file to installed files
#64
orbeckst
closed
4 years ago
3
Failure with Python 3.5
#63
orbeckst
closed
4 years ago
2
Enable package-based CI
#62
sobolevnrm
closed
4 years ago
8
Merge changes needed to release v3.2
#61
sobolevnrm
closed
4 years ago
4
Track PROPKA file creation
#60
sobolevnrm
opened
4 years ago
2
Make PROPKA input file generation optional
#59
sobolevnrm
closed
4 years ago
1
Considering moving standard charges and bond lengths to a configuration file
#58
sobolevnrm
opened
4 years ago
1
Upgrade input/output methods
#57
sobolevnrm
opened
4 years ago
4
Remove array-valued default arguments from methods
#56
sobolevnrm
closed
8 months ago
2
Fix methods to snake case
#55
sobolevnrm
closed
10 months ago
1
Replace ad hoc list in groups.py
#54
sobolevnrm
opened
4 years ago
1
Remove unused arguments from functions
#53
sobolevnrm
closed
8 months ago
0
Resolve status of BondMaker.SS_dist_squared
#52
sobolevnrm
opened
4 years ago
0
Remove unnecessary temp file creation
#51
sobolevnrm
closed
4 years ago
0
Resolve cyclic import issues
#50
sobolevnrm
closed
4 years ago
1
Fix cyclic import in PROPKA
#49
sobolevnrm
closed
4 years ago
0
KeyError
#48
DocKDE
closed
4 years ago
6
Add missing option to lib.loadOptions()
#47
sobolevnrm
closed
4 years ago
0
Propka3.1 installation failure
#46
Alejo1982
closed
4 years ago
3
Following stricter docstring formatting
#45
sobolevnrm
opened
4 years ago
3
Update with str.format
#44
sobolevnrm
closed
4 years ago
6
Replace \ with () for multi-line statements.
#43
sobolevnrm
closed
4 years ago
1
Simple changes to PROPKA
#42
sobolevnrm
closed
4 years ago
0
Add DOIs to references
#41
sobolevnrm
closed
4 years ago
2
De-lint PROPKA
#40
sobolevnrm
closed
4 years ago
5
Replace PROPKA info and warning imports with built-in logging
#39
sobolevnrm
closed
3 years ago
1
Test coverage of ligands
#38
sobolevnrm
opened
4 years ago
0
Fix error when using PROPKA with PDB2PQR
#37
sobolevnrm
closed
4 years ago
0
Add pytest-based testing to PROPKA
#36
sobolevnrm
closed
4 years ago
1
Update test documentation
#35
sobolevnrm
closed
4 years ago
1
Merge duplicate tests in PROPKA 3.1
#34
sobolevnrm
closed
4 years ago
2
De-lint PROPKA
#33
sobolevnrm
closed
4 years ago
0
De-lint the code
#32
sobolevnrm
closed
3 years ago
1
Eliminate exec() statements in code
#31
sobolevnrm
closed
4 years ago
1
Remove duplicate tests.
#30
sobolevnrm
closed
4 years ago
2
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