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.
Release Notes: Highlights include improved memory usage and fixes for compilation problems on AIX, Solaris, Fedora Core, and with the new GCC-4.1 compiler. Several crashes were fixed, and significantly improved scripting wrappers for Perl and Python are available. Support for Cygwin and countless bugfixes are also included.
Release Notes: This release marks a milestone as a stable release for developers and users alike. Highlights include a new conversion framework that makes it easier to develop new translators, dramatically improved support for merging, splitting, and batch conversion, a framework for molecular fingerprints, similarity searching, a fast molecular database format, support for Perl and Python scripting "wrappers," automatic support for reading .gz (gzip) compressed files, support for the new IUPAC/NIST InChI identifiers, and more.
Release Notes: This version marks the first supported shared-library support for developers and includes a set of command line tools, including obgrep, obfit, and obrotate. PDB and ShelX format support has been improved. Support for atom and molecular spin handling has been added. The API documentation has been significantly improved. Support has been added for the CRK, PQS, and Chemtool file formats.
Release Notes: A wide variety of bugs were fixed. Bond typing was greatly improved. PDB and Mol2 support were improved. Bugs in many file translators were fixed. Other new features include support for isotopes, conversion of multiple structures from the command-line babel utility, and storage of unit cell information through the library and in supported file formats. Support for the ShelX and ZINDO file formats was added.
Release Notes: This release features bond order typing, support for more file formats including CML, improved support for other formats, support for the chemical MIME standards, a slew of bugfixes, some speedups, and a variety of other improvements.