Fixups to PDB2PQR for HTMD

This fork contains a patched version of pdb2pqr for use with HTMD. The main changes are compatibility with Python 3, ability to use PROPKA 3.1 instead of 3.0, use of relative imports, returning of molecular structures as Python objects, plus occasional fixes.

The parts related to the web interface and SCons have been removed. Other parts may be untested.

This repo is converted into a conda package by the https://github.com/Acellera/conda-pdb2pqr repository, and uploaded to Acellera's conda channel. Releases are named adding the local suffix +htmd.N to the upstream version number.

Original README

Welcome to the home for the APBS and PDB2PQR software!.

Binary releases can be found here:

GitHub
SourceForge.

Souce code build instructions are here:

APBS.
pdb2pqr

Support:

About

Fork of PDB2PQR including HTMD & py36 fixups (use htmd-fixups branch)

http://www.poissonboltzmann.org/

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