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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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Update ChangeLog with modifications since last release.
#343
sobolevnrm
closed
1 year ago
2
Need to update PDB2PQR Python compatibility.
#342
sobolevnrm
closed
1 year ago
0
Update to PROPKA 3.5
#341
sobolevnrm
closed
1 year ago
3
Update ChangeLog with changes since last release
#340
sobolevnrm
closed
1 year ago
0
Update `setup.py` to force latest version of PROPKA
#339
sobolevnrm
closed
1 year ago
0
Run pdb2pqr as python library
#338
dargen3
opened
1 year ago
1
Another no PQR file in outputs issue
#337
lbizzio
opened
1 year ago
1
tetrahedral hydrogen reconstruction issue
#336
sunghh44
opened
1 year ago
0
New PDB2PQR release
#335
sobolevnrm
closed
1 year ago
12
Possible race condition in main.run_propka()
#334
bradakta
opened
1 year ago
3
Problems with Mn ion in enzyme
#333
mverissi
closed
1 year ago
1
PDB2PQR generates misaligned residue names for GLU (and possibly others)
#332
sobolevnrm
opened
1 year ago
0
format problems
#331
pineappleXmen
opened
1 year ago
1
Removed redundant ChangeLog file.
#330
sobolevnrm
closed
1 year ago
0
Remove ChangeLog.md
#329
sobolevnrm
closed
1 year ago
0
missing modified phosphorylated threonine residue (THP1)
#327
sau1978
closed
1 year ago
0
waiting for Pending Job Start too long
#326
Eridium1
closed
1 year ago
1
Ligand with Amide Bonds
#325
GeorgianaLiang
closed
1 year ago
3
`Got code 404 while retrieving https://files.rcsb.org/download/PARSE.pdb` while using PARSE forcefield
#324
ljmartin
closed
1 year ago
3
phospholipid problems
#323
corbinsblack
opened
1 year ago
0
Protonation of histidine
#322
kexul
closed
1 year ago
1
OPM and pdb2pqr
#321
khelmy55
opened
2 years ago
5
Cannot add --display-coupled-residues flag to PDB2PQR webserver
#320
rediaz111
closed
2 years ago
1
Biomolecue charge is non-integer --- pdb:4yki
#319
khelmy55
closed
2 years ago
1
server stuck
#318
sunimei3
closed
2 years ago
8
use pd2pqr in python3 script
#316
EtienneReboul
closed
2 years ago
4
Eliminated need to write to temporary file in disk
#315
mimminou
closed
2 years ago
2
A bug of creating the Biomolecule instance
#314
chemsh
opened
2 years ago
0
error during conversion of pdb file to pqr file format
#313
rubinanoor9
opened
2 years ago
2
Error reading four letters residues
#312
alexmcff
closed
1 year ago
1
atomic radius
#311
lex1213
closed
2 years ago
1
Cyclic peptide support
#307
stefdoerr
closed
2 years ago
2
Issue with cyclic peptides
#306
stefdoerr
closed
2 years ago
0
Rename radian-to-degree constant
#305
stefdoerr
closed
2 years ago
1
Hydrogen addition problems with non-experimental input structures
#304
dargen3
opened
2 years ago
19
CIF Read Error: AttributeError: 'NoneType' object has no attribute 'get_value'
#303
jacob-r-anderson
closed
2 years ago
2
AttributeError: 'NoneType' object has no attribute 'group_type'
#302
Aunity
closed
2 years ago
6
Fix issues in protonated terminal residue naming
#301
stefdoerr
closed
2 years ago
3
NMR proteins with hydrogens fail preparation
#300
stefdoerr
opened
2 years ago
3
Missing heavy atoms error erroring
#299
stefdoerr
closed
2 years ago
1
Fix critical bug in python 3.8+ versions with temporary file creation
#298
stefdoerr
closed
2 years ago
12
Maintain original chain names unless there is a break
#297
stefdoerr
closed
2 years ago
3
Adding hydrogens to residue with charged first atom creates charged hydrogens
#296
stefdoerr
opened
2 years ago
1
Set up new version (3.5.2)
#295
sobolevnrm
closed
2 years ago
1
XML parser fix
#294
stefdoerr
closed
2 years ago
0
Problem with DefinitionHandler
#293
stefdoerr
closed
2 years ago
0
New PDB2PQR release
#292
sobolevnrm
closed
2 years ago
7
Fix bug and add support for integer resnames which exist in PDB
#291
stefdoerr
closed
2 years ago
4
Implement support for non-standard PDB inputs that include more than 99999 atoms
#290
sobolevnrm
opened
2 years ago
0
examples for parameterizing ligands
#289
michaelmorgan937
opened
2 years ago
4
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