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Electrostatics
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pdb2pqr
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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psize seems broken
#181
rokdev
closed
2 years ago
3
Drop pandas requirement
#180
speleo3
closed
3 years ago
1
drop pandas requirement?
#179
speleo3
closed
3 years ago
3
Ligand parameterization not working for me.
#178
vpurohit15
closed
2 years ago
3
Charge of C-terminus in pdb2pqr
#177
anna875x
closed
3 years ago
2
UnboundLocalError: local variable 'pH_opt' referenced before assignment
#176
cgseitz
closed
3 years ago
2
How to handle charge and radii in mmCIF
#175
intendo
opened
3 years ago
16
Similarity "metrics" references (?)
#174
aanastasiou
closed
3 years ago
2
Document backwards incompatible changes, like --chain -> --keep-chain
#173
speleo3
opened
3 years ago
1
Restore hbond/contact extension functionality
#172
sobolevnrm
closed
2 years ago
1
More graceful handling of non-critical errors in PDB headers.
#171
sobolevnrm
closed
3 years ago
1
Fail gracefully on incorrectly formatted header records
#170
sobolevnrm
closed
3 years ago
0
install_requires: Remove pytest, add requests
#169
speleo3
closed
3 years ago
1
Document additional module constants.
#168
sobolevnrm
closed
3 years ago
1
Improve documentation of constants in PDB2PQR.
#167
sobolevnrm
closed
3 years ago
1
Remove unprocessed Markdown from package description
#166
sobolevnrm
closed
2 years ago
2
Ready for 3.1.0 release?
#165
sobolevnrm
closed
3 years ago
0
Inconsistent output between 2.1.0 and 3.0.1
#164
danny305
closed
3 years ago
3
Provide documentation for other command-line tools.
#163
sobolevnrm
closed
3 years ago
1
Remove faulty logic.
#162
sobolevnrm
closed
3 years ago
1
Add Python 3.9 to testing.
#161
sobolevnrm
closed
3 years ago
1
Add Python 3.9 to CI pipeline
#160
sobolevnrm
closed
3 years ago
0
Fix element type for new atoms
#159
sobolevnrm
closed
3 years ago
1
Added testfixtures to tests_require.
#158
sobolevnrm
closed
3 years ago
1
Fix argparse problem and de-lint code.
#157
sobolevnrm
closed
3 years ago
0
Pytest fails in vanilla conda environment
#156
sobolevnrm
closed
3 years ago
4
RTD shows the wrong version of PDB2PQR
#155
sobolevnrm
closed
3 years ago
0
Update change log and make it more useful.
#154
sobolevnrm
closed
3 years ago
2
Create a useful change log for PDB2PQR
#153
sobolevnrm
closed
3 years ago
0
Incorrect choices for `--titration-state-method` option
#152
sobolevnrm
closed
3 years ago
0
How can I protonate with ion centers.
#151
shaoqx
closed
3 years ago
5
Reporting bug running pdb2pqr30 from the command line
#150
shaoqx
closed
3 years ago
2
How can I locate the `extensions` package?
#149
aanastasiou
closed
3 years ago
4
Make tmp*pka files truly temporary
#148
sobolevnrm
closed
3 years ago
1
--pdb-output mislabel H as N
#147
bhwl12
closed
3 years ago
1
CIF import broken
#146
rokdev
closed
3 years ago
5
Adding hydroxyproline to AMBER.DAT
#145
jcminerlanl
closed
3 years ago
2
Generate new "stability" output section of PDB2PQR
#144
sobolevnrm
opened
3 years ago
0
Expose additional PROPKA information in output.
#143
sobolevnrm
closed
3 years ago
0
Remove ability to call PDB2PKA.
#142
sobolevnrm
closed
3 years ago
1
Update PDB2PQR logging
#141
sobolevnrm
closed
3 years ago
1
Disable PDB2PKA command line option.
#140
sobolevnrm
closed
3 years ago
0
Make sure that all relevant PROPKA output is available through PDB2PQR
#139
sobolevnrm
closed
3 years ago
0
PDB2PQR logging is fouled up
#138
sobolevnrm
closed
3 years ago
0
Add QCD support.
#137
sobolevnrm
closed
3 years ago
1
Update requirements and setup.py.
#136
sobolevnrm
closed
3 years ago
0
Update calls to mmcif-pdbx interface.
#135
sobolevnrm
closed
3 years ago
0
Fix atom ordering problem in PQR/PDB output.
#134
sobolevnrm
closed
3 years ago
1
Update PDB2PQR setup.py
#133
sobolevnrm
closed
3 years ago
0
Final atom numbering in PQR is incorrect
#132
dvdesolve
closed
3 years ago
3
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