Package: wnpp Severity: wishlist License: gpl URL: http://www.sourceforge.net/projects/openbabel
Description: Converter for chemical file formats Openbabel is a GPL and C++ rewrite of the old babel program to convert the various file formats used in molecular modelling, theoretical chemistry and biochemistry. Originally known as OELib, its author decided to make yet another rewrite - this time closed source. So, the last known GPL'd state of OELib was taking to sourceforge and called openbabel. The command-line interface is mostly identical to babel-1.6, although some filters are still missing. In contrast to babel, openbabel features a powerful class library to manipulate the chemical data. Features include: - Programmable atom typer - Partial charge calculation (Gasteiger) - Hydrogen addition and deletion - Automatic feature perception (rings, hybridization, aromaticity) - Multiple conformer storage within molecules - SMARTS matcher - Command line interface development class - Bitvector class Openbabel compiles and is useable, but no official release has been done yet. I will upload packages as soon as this happens. cheers, Michael
