[Date Prev][Date Next] [Thread Prev][Thread Next] [Date Index] [Thread Index]

Bug#123100: ITP: openbabel -- Converter for chemical file formats

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
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.



Reply to: