Search results

PDB2PQR 3.7.1 on Conda?

Status: Open.

#460 In Electrostatics/pdb2pqr;

· Rob-Welch opened on Apr 14, 2026

Use Gemmi for reading CIF files

Status: Open.

#458 In Electrostatics/pdb2pqr;

· mihaitodor opened on Apr 11, 2026

pdb2pqr: command not found

Status: Open.

#455 In Electrostatics/pdb2pqr;

· MIhaitrm opened on Mar 20, 2026

A bug renaming termini by mistake

Status: Open.

#454 In Electrostatics/pdb2pqr;

· chemsh opened on Mar 16, 2026

Using PROPKA with a pre-charged heme cofactor at a protein–protein interface

Status: Open.

#452 In Electrostatics/pdb2pqr;

· omardebei opened on Feb 16, 2026

CIF file support

Status: Open.

#445 In Electrostatics/pdb2pqr;

· mihaitodor opened on Jan 1, 2026

PDB2PQR generates a .pqr with strange amino acids with CHARMM naming

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#441 In Electrostatics/pdb2pqr;

· hima111997 opened on Aug 14, 2025

Problem with whitespace in PQR file

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#425 In Electrostatics/pdb2pqr;

· sobolevnrm opened on Jan 11, 2025

pdb2pqr does not remove atoms as expected

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#392 In Electrostatics/pdb2pqr;

· CyberCatQ opened on Mar 4, 2024

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

Status: Open.

#389 In Electrostatics/pdb2pqr;

· sastrys1 opened on Feb 20, 2024

Non-integer residue charge with PEOEPB

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#381 In Electrostatics/pdb2pqr;

· sobolevnrm opened on Jan 1, 2024

naming inconsistency with CHARMM

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#358 In Electrostatics/pdb2pqr;

· pokhreln opened on Apr 20, 2023