It includes the new Standardized InChI identifier, fixes for many
stereochemistry errors, significantly improved aromatic/Kekule bond
assignment, and coordinate generation. Many more bugfixes and small
improvements are included.
- gcc4 is needed to build this now
* improved force fields and coordinate generation, conformer searching,
enhanced plugins including molecular descriptors, filters, and
command-line transformations
* many formats improved or added, including CIF, mmCIF, Gaussian cube,
PQR, OpenDX cubes, and more
* improved developer API and scripting support
* many, many bugfixes
Open Babel is a chemical toolbox designed to speak the many languages of
chemical data. It's an open, collaborative project allowing anyone to
search, convert, analyze, or store data from molecular modeling,
chemistry, solid-state materials, biochemistry, or related areas.
[...]
ok steven@
