Hello Everyone -
I am pleased to announce the public release of PDB2PQR 1.0.1.
This is primarily a bugfix release - there was an occasional bug during the hydrogen optimization routines which resulted in waters missing hydrogen atoms. This has now been resolved.
We are actively working toward additional improvements, including a more modular input file interface, additional pKa support, and increased support for ligands. We hope to release these updates in the coming months.
For now, please download the new version at your convenience.
Thanks for your support of PDB2PQR!
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