PDB2PQR 1.8 (2012-01)¶
New Features¶
Updated PROPKA to version 3.0
Added residue interaction energy extension
Added protein summary extension
Combined hbond and hbondwhatit into one extension (hbond) with new command line parameters
Combined rama, phi, psi into one extension (rama) with new command line parameters.
Extensions may now add their own command line arguments. Extensions with their own command line arguments will be grouped separately.
Improved interface for extensions
Added Opal configuration file.
Bug Fixes¶
Cleaned up white space in several files and some pydev warnings
Creating print output no longer clears the chain id data from atoms in the data. (Affected resinter plugin)
Removed possibility of one plug-in affecting the output of another
Fixed –protonation=new option for propka30
Improved time reporting for apbs jobs
Fixed opal runtime reporting
Fixed misspelled command line options that prevented the use of PEOEPB and TYL06
Fixed error handling when certain data files are missing
Fixed LDFLAGS environment variable not being used along with python specific linker flags to link Algorithms.o and _pMC_mult.so
Fixed possible Attribute error when applying naming scheme.