Electrostatics/pdb2pqr

Issues

• Comparing web server output and Command line output

  #400 opened 3 months ago by HaydenGJ
  0

• Protonation of nonstandard residues not occurring

  #399 opened 4 months ago by HeheHahaHoHoHo
  2

• Issue using APBS plugin on polysaccharides

  #398 opened 5 months ago by NoaBinnes
  0

• HIP residues getting renamed to HI+ using the pip tool

  #397 opened 5 months ago by beta-sheet
  0

• Getting CRITICAL:Found gap in biomolecule structure for atom

  #396 opened 6 months ago by Tonylac77
  0

• Pending Job Start

  #393 opened 7 months ago by hillaryhe
  6

• Ligand amide bond type not

  #394 opened 7 months ago by and-tos
  1

• pdb2pqr does not remove atoms as expected

  #392 opened 9 months ago by CyberCatQ
  0

• Using pKa-ANI to compute titration states at a given pH?

  #389 opened 9 months ago by sastrys1
  2

• What to do when I have multiple occupancies?

  #388 opened 9 months ago by mysecondnameisdanger
  0

• Error to process neutral Cter of ASN

  #386 opened 10 months ago by micmar15sr
  2

• Error in ligand processing

  #376 opened a year ago by adventureneed
  2

• Upgrade Sphinx packages

  #384 opened 10 months ago by sobolevnrm
  0

• ValueError: 'P' is not in list

  #369 opened a year ago by GuhLelouch
  2

• Generate tests for amino acid naming

  #380 opened a year ago by sobolevnrm
  1

• Release new version

  #377 opened a year ago by sobolevnrm
  0

• Non-integer residue charge with PEOEPB

  #381 opened a year ago by sobolevnrm
  0

• naming inconsistency with CHARMM

  #358 opened 2 years ago by pokhreln
  6

• Update pkg_resources

  #378 opened a year ago by sobolevnrm
  1

• inputget error on alphafold structures

  #375 opened a year ago by shaharsu
  2

• Caculating electrrostatic potential over distance

  #374 opened a year ago by hanahg
  4

• pdb2pqr modifies the chain names

  #373 opened a year ago by ndonyapour
  4

• producing pqr file for ligand only (not protein) - error message: ValueError: 'P' is not in list

  #360 opened 2 years ago by evelyne-deplazes
  5

• update docutils please?

  #371 opened a year ago by pgbarletta
  0

• Too far hydrogen generated from "charmmgui corrected" pdb?

  #368 opened a year ago by jdandrade-gmx
  3

• Replace XML-format data files with YAML

  #367 opened a year ago by sobolevnrm
  0

• Add code warnings and documentation about the --keep-protons option being ignored

  #365 opened a year ago by dargen3
  1

• Fix typo in visualization documentation

  #363 opened a year ago by sobolevnrm
  0

• Validation of protonation states in the output PDB File

  #362 opened a year ago by samit1194
  1

• Error message heavy atoms missing

  #361 opened a year ago by bakpaotlrasin
  1

• Residues being renamed TER

  #359 opened 2 years ago by quockerwodger
  1

• Pending job start

  #357 opened 2 years ago by axm8099
  4

• chelation sites

  #355 opened 2 years ago by joaomcteixeira
  0

• There are concatenated fields in PQR output

  #353 opened 2 years ago by wt12318
  1

• New PDB2PQR release

  #335 opened 2 years ago by sobolevnrm
  12

• Release PDB2PQR 3.6.1

  #349 opened 2 years ago by sobolevnrm
  1

• Update copyright date to 2023

  #344 opened 2 years ago by sobolevnrm
  0

• Fix broken PDB2PQR documentation

  #348 opened 2 years ago by sobolevnrm
  0

• hydrogen atoms with zero radius ?!

  #346 opened 2 years ago by UnixJunkie
  1

• Update ChangeLog with changes since last release

  #340 opened 2 years ago by sobolevnrm
  0

• Problems with Mn ion in enzyme

  #333 opened 2 years ago by mverissi
  1

• Run pdb2pqr as python library

  #338 opened 2 years ago by dargen3
  1

• Another no PQR file in outputs issue

  #337 opened 2 years ago by lbizzio
  1

• Update `setup.py` to force latest version of PROPKA

  #339 opened 2 years ago by sobolevnrm
  0

• Need to update PDB2PQR Python compatibility.

  #342 opened 2 years ago by sobolevnrm
  0

• tetrahedral hydrogen reconstruction issue

  #336 opened 2 years ago by sunghh44
  0

• Possible race condition in main.run_propka()

  #334 opened 2 years ago by bradakta
  3

• PDB2PQR generates misaligned residue names for GLU (and possibly others)

  #332 opened 2 years ago by sobolevnrm
  0

• format problems

  #331 opened 2 years ago by pineappleXmen
  1

• Remove ChangeLog.md

  #329 opened 2 years ago by sobolevnrm
  0