jensengroup/propka
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
PythonLGPL-2.1
Issues
- 2
What does the -m flag do?
#127 opened by tuckerburgin - 0
Consider eliminating propka/version.py
#188 opened by speleo3 - 3
New release of PROPKA
#111 opened by sobolevnrm - 2
- 1
Release new PIP package
#180 opened by sobolevnrm - 1
Release new version
#168 opened by sobolevnrm - 2
test_open_file_for_reading fails on Windows
#181 opened by sobolevnrm - 1
Valence electrons Key Error: 'Mo'
#163 opened by Aunity - 2
IndexError: list index out of range
#166 opened by Loci-Tran - 0
Resolve status of Parameters.hydrogen_bonds
#179 opened by speleo3 - 1
How to get the charge on each Amino residue?
#164 opened by samit1194 - 0
Question about how to use
#173 opened by YZXyinzhaoxu - 1
PROPKA fails with "AttributeError: 'NoneType' object has no attribute 'group_type'"
#140 opened by sobolevnrm - 5
Missing atoms or failed protonation
#147 opened by rediaz111 - 5
Pending job start
#162 opened by axm8099 - 5
Please make new release for PyPI
#153 opened by aszilagyi - 0
Update change log
#155 opened by sobolevnrm - 1
Change primary branch name
#157 opened by sobolevnrm - 0
GitHub action-based testing is failing
#154 opened by sobolevnrm - 0
Lys backbone deltas don't appear to exist
#151 opened by steveb-123 - 1
Propka public webserver
#131 opened by laura-biolib - 2
Support the CIF/mmCIF file format.
#123 opened by danny305 - 1
pKa informed protonation?
#149 opened by akranc1 - 1
- 1
- 4
Warning message: Unexpected number (15) of atoms in residue ASN 9 _ in conformation 60A
#144 opened by mmerlini87 - 0
pKa for Cys-Cys
#146 opened by ABrown-AbSci - 1
Processing single chain vs multichain models
#145 opened by rediaz111 - 5
Handling of metal ions
#142 opened by guidsari - 2
unexpected ligand pka values
#143 opened by mbatgh - 4
Update strings to be more pythonic - use f-strings
#104 opened by intendo - 2
pKa missing for N-ter sidechain
#137 opened by shaoqx - 3
output Coulomb interactions
#134 opened by juranga004 - 1
Do ion effect take into account?
#135 opened by shaoqx - 10
Problem with running Propka3
#129 opened by AhmedEzat - 1
Error in construction of a network of hydrogen bonds
#128 opened by boristim66 - 3
propka3.4 predicts pKa of CYS as 99.99 every time.
#122 opened by danny305 - 6
Check the commit I accidentally pushed to master
#119 opened by sobolevnrm - 1
Make tmp*pka files truly temporary
#106 opened by sobolevnrm - 3
Convert parameter files to YAML or JSON?
#94 opened by sobolevnrm - 1
Retroactively add ChangeLog entries
#117 opened by sobolevnrm - 1
PROPKA gives uninterpretable error
#118 opened by sobolevnrm - 8
Error: "AttributeError: 'NonCovalentlyCoupledGroups' object has no attribute 'max_intrinsic_pka_diff'"
#105 opened by ReneHamburger1993 - 7
- 0
Make logging more transparent and useful
#108 opened by sobolevnrm - 5
Passing a propka input to propka3 no longer works
#99 opened by IAlibay - 6
Document expected standard residues
#98 opened by IAlibay - 1
Re-enable pH folding energy profile
#93 opened by sobolevnrm - 1
Add python 3.9 to CI?
#101 opened by IAlibay - 1
KeyError: '1A' with a pdb file
#95 opened by toontun