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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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model pka
#193
thegorilla10
opened
2 weeks ago
0
Input file and downloading v3.1
#191
daviddelima
closed
3 months ago
5
Unexpected pKa values and Coulombic interactions for amino acid residues
#190
rankgab
opened
4 months ago
0
Consider eliminating propka/version.py
#188
speleo3
opened
8 months ago
0
Remove unused code
#187
speleo3
closed
8 months ago
2
Add Windows CI
#186
speleo3
closed
9 months ago
1
Update Sphinx package versions.
#185
sobolevnrm
closed
9 months ago
1
replace/update readthedocs-sphinx-search Sphinx extension
#184
orbeckst
closed
9 months ago
2
Version 3.5.1 release candidate
#183
sobolevnrm
closed
10 months ago
3
Fix problem with ZIP paths on Windows.
#182
sobolevnrm
closed
10 months ago
3
test_open_file_for_reading fails on Windows
#181
sobolevnrm
closed
10 months ago
2
Release new PIP package
#180
sobolevnrm
closed
10 months ago
1
Resolve status of Parameters.hydrogen_bonds
#179
speleo3
opened
10 months ago
0
Remove unused MultiVector class
#178
speleo3
closed
10 months ago
2
More static typing
#177
speleo3
closed
10 months ago
1
Refactor deprecated pkg_resources usage
#176
speleo3
closed
10 months ago
2
Question about how to use
#173
YZXyinzhaoxu
closed
11 months ago
0
Add type annotations and mypy CI job
#172
speleo3
closed
12 months ago
1
Update versioneer to version 0.29
#171
speleo3
closed
1 year ago
2
Add test for issue #140
#170
speleo3
closed
1 year ago
1
add more element valence
#169
Aunity
closed
1 year ago
7
Release new version
#168
sobolevnrm
closed
10 months ago
1
Improve MolecularContainer.top_up_conformations
#167
speleo3
closed
1 year ago
1
IndexError: list index out of range
#166
locitran
opened
1 year ago
2
How to get the charge on each Amino residue?
#164
samit1194
closed
11 months ago
1
Valence electrons Key Error: 'Mo'
#163
Aunity
closed
10 months ago
1
Pending job start
#162
axm8099
closed
1 year ago
5
Release candidate for 3.5.0.
#159
sobolevnrm
closed
1 year ago
1
Add past changes to ChangeLog.
#158
sobolevnrm
closed
1 year ago
2
Change primary branch name
#157
sobolevnrm
opened
1 year ago
1
Update Python support.
#156
sobolevnrm
closed
1 year ago
4
Update change log
#155
sobolevnrm
closed
1 year ago
0
GitHub action-based testing is failing
#154
sobolevnrm
closed
1 year ago
0
Please make new release for PyPI
#153
aszilagyi
closed
1 year ago
5
Lys backbone deltas don't appear to exist
#151
steveb-123
opened
1 year ago
0
Update CI and docs for Python up to py311
#150
IAlibay
closed
1 year ago
5
pKa informed protonation?
#149
akranc1
closed
2 years ago
1
Refactor and fix MolecularContainer.get_pi()
#148
speleo3
closed
2 years ago
1
Missing atoms or failed protonation
#147
rediaz111
closed
1 year ago
5
pKa for Cys-Cys
#146
ABrown-AbSci
opened
2 years ago
0
Processing single chain vs multichain models
#145
rediaz111
closed
2 years ago
1
Warning message: Unexpected number (15) of atoms in residue ASN 9 _ in conformation 60A
#144
mmerlini87
closed
2 years ago
4
unexpected ligand pka values
#143
mbatgh
opened
2 years ago
2
Handling of metal ions
#142
guidsari
closed
2 years ago
5
protonate.py: Rename Vanadium element from Va to V
#141
latrocinia
closed
2 years ago
3
PROPKA fails with "AttributeError: 'NoneType' object has no attribute 'group_type'"
#140
sobolevnrm
closed
1 year ago
1
pKa missing for N-ter sidechain
#137
shaoqx
closed
2 years ago
2
Do ion effect take into account?
#135
shaoqx
closed
2 years ago
1
output Coulomb interactions
#134
juranga004
opened
2 years ago
3
Return context manager from open_file_for_reading
#133
speleo3
closed
2 years ago
1
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