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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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change per residue integer charge check to total charge interger chec…
#234
rkretsch
closed
2 years ago
2
Integer residue charge check incompatible with terminal NA residues
#233
rkretsch
closed
2 years ago
0
fix typo for RNA molecule loading
#232
rkretsch
closed
2 years ago
0
Override `--version` argument set by PROPKA
#231
Eo300
closed
2 years ago
1
pdd2pqr ligand problem
#230
kva0987
closed
2 years ago
5
PDB2PQR error with heme ligand
#229
MR3300
closed
2 years ago
4
the shell command shouw
#228
swdoctor
closed
2 years ago
6
Check and return exit code if CRITICAL error
#227
Eo300
closed
2 years ago
1
How to effectively process multiple .pdb files?
#225
zyang20
closed
2 years ago
3
API docs are not being built
#224
sobolevnrm
closed
2 years ago
1
Process exits with code 0 when CRITICAL error is encountered
#223
Eo300
closed
2 years ago
0
Fix "lazy" formatting in logging functions
#222
intendo
opened
2 years ago
2
Failing to parse 5MLU
#221
sobolevnrm
closed
2 years ago
7
pdb2pqr - ValueError: invalid literal for int() with base 10: ''
#220
poojari1
closed
2 years ago
6
PDB2PQR not parsing altLoc correctly
#219
sobolevnrm
closed
2 years ago
1
HETATMs get renamed to ATOMs during processing
#218
intendo
closed
2 years ago
2
Using '--version' flag on command line shows "3.4.0" instead of the version installed
#217
Eo300
closed
2 years ago
1
The PDB2PQR is not generating a .in file and is not enabling me to use the "use results on APBS" option
#215
leofrancalima
closed
2 years ago
4
PDB2PQR no PQR file in outputs
#214
elinaKari
closed
2 years ago
19
Remove versioneer
#212
intendo
closed
3 years ago
2
New release
#211
stefdoerr
closed
2 years ago
15
PDB2PQR should not crash when reading malformed PDB headers
#210
sobolevnrm
closed
2 years ago
3
Remove versioneer
#209
intendo
closed
3 years ago
0
Naming of hydrogen atoms
#208
boristim66
closed
3 years ago
1
Fixed long lines and typo in logging
#207
intendo
closed
3 years ago
1
Intendo/issue 200
#206
intendo
closed
3 years ago
1
PDB2PQR cannot use propka on input file, 7d1t.pdb.
#205
intendo
closed
2 years ago
1
PDB2PQR cannot parse the 7d1t.pdb file locally or when downloaded from RCSB.org
#204
intendo
closed
2 years ago
1
Run a ligand only
#203
bb2n18
closed
2 years ago
2
pip fails to install "requests" package
#202
sobolevnrm
closed
2 years ago
3
pdb2pqr server issue
#201
JungUn-Park
closed
3 years ago
3
Error in the construction of a network of hydrogen bonds
#200
boristim66
closed
3 years ago
12
DX file doesn't get written until the end
#199
bb2n18
closed
3 years ago
4
`main_driver` to return information and data structures.
#198
stefdoerr
closed
3 years ago
5
AMBER has H atom in CYM residue
#197
stefdoerr
closed
3 years ago
0
Add more chain characters to support proteins with more chains
#196
stefdoerr
closed
3 years ago
0
Fix elements of created atoms
#195
stefdoerr
closed
3 years ago
0
Fix for PDB writer
#194
stefdoerr
closed
3 years ago
1
water hydrogen element error
#193
dongdawn
closed
2 years ago
3
Broken biomolecule with pdb2pqr30 but works on webserver.
#192
marcushock
closed
2 years ago
15
Error with the online web server
#191
bb2n18
closed
2 years ago
10
CRITICAL:Unable to recognize user-defined forcefield file cnh.prmtop! Please use a valid parameter file.
#190
Eduardo1ra
closed
3 years ago
4
Fixed parsing bugs for input cif and added cif write functionality.
#189
danny305
closed
1 year ago
4
Failed - Loading Job Data: Out of memory error
#188
tomcastigl
closed
3 years ago
3
Adding 2 ligands simultaneously
#187
brcnacar
closed
3 years ago
1
nucleic acids residue charge is non-integer
#186
dadaix
closed
2 years ago
15
Update README.md to fix incorrect link to documentation.
#185
sobolevnrm
closed
3 years ago
0
Invalid link to documentation
#184
padix-key
closed
3 years ago
1
Create CONTRIBUTING.md
#183
sobolevnrm
closed
3 years ago
0
psize seems broken
#181
rokdev
closed
2 years ago
3
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