PDB2PQR 1.2.0 (2007-01)¶
New features¶
Added autoconf support for pdb2pka directory.
Added new support for passing in a single ligand residue in MOL2 format via the –ligand command. Also available from the web server (with link to PRODRG for unsupported ligands).
Numerous additions to examples directory (see examples/index.html) and update to User Guide.
Bug fixes¶
Fixed charge assignment error when dealing with LYN in AMBER.
Fixed crash when a chain has a single amino acid residue. The code now reports the offending chain and residue before exiting.
Fixed hydrogen optimization bug where waters with no nearby atoms at certain orientations caused missing hydrogens.