Open Babel is a community-driven scientific project including both cross-platform programs and a developer library designed to support molecular modeling, chemistry, and many related areas, including interconversion of file formats and data.
|Tags||Scientific/Engineering Chemistry Bioinformatics Software Development Libraries|
|Operating Systems||Mac OS X Windows Windows POSIX Unix|
Release Notes: 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.
Release Notes: 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.
Release Notes: This release includes fixes for several important crashes and many bugfixes and improvements.
Release Notes: 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.
Release Notes: A large number of SMILES and SMARTS bugs were fixed. Several crashes were fixed, and countless other bugs were fixed.