Project Release Information
This is a major bugfix release and a stable upgrade, strongly recommended for all users of Open Babel. It includes the new Standardized InChI identifier, fixes for many stereochemistry errors, compilation on Cygwin and MinGW, significantly improved aromatic/Kekule bond assignment, and coordinate generation. Many more bugfixes and small improvements are included.
Highlights include improved force fields and coordinate generation, conformer searching, enhanced plugins including molecular descriptors, filters, and command-line transformations. Many formats are improved or added, including CIF, mmCIF, Gaussian cube, PQR, OpenDX cubes, and more. An improved developer API and scripting support and many, many bugfixes are also included.
This release includes fixes for several important
crashes and many bugfixes and improvements.
This release represents a major update and should
be a stable upgrade, strongly recommended for all
users of Open Babel. Highlights include a new
framework for molecular mechanics force fields, a
framework for canonical, unique atom numbering
(i.e. an open source canonical SMILES
implementation), new scripting interfaces in Ruby
and Java, enhancements to the developer API,
several highly-requested file formats, and many,
many bugfixes and improvements.
A large number of SMILES and SMARTS bugs were
fixed. Several crashes were fixed, and countless
other bugs were fixed.