Open Babel 1.100.2 (2004-02-22)
What's New from 1.100.1:
-Shared library (version 0:0:0) built by default on POSIX systems
(e.g. Linux, BSD, Mac OS X...)
-Fixed installation of header files. The headers in the math/
subdirectory were not installed alongside the other headers.
-Added tools/ directory with small examples of using libopenbabel:
* obgrep: Use SMARTS patterns to grep through multi-molecule files.
* obfit: Use SMARTS patterns to align molecules on substructures.
* obrotate: Rotate a torsional bond matching a SMARTS pattern.
-Improved PDB support: uses HETATM records more appropriately, attempts to
determine chain/residue information if not available.
-Fixed a variety of bugs in ShelX support.
-Added support for handling atom and molecule spin multiplicity.
-Updated documentation -- not yet complete, but significantly improved.
-Fixed major omissions in CML readers and writers. All versions of CML are now
supported (CML1/2 and array/nonArray). Also added *.bat
file for roundtripping between these formats for both 2- and 3-D data.
Fixed bugs in test/cmltest/cs2a.mol.cml.
-Building and running the test-suite in a build-directory other than the
source-directory is now fully supported.
-Support for the Intel C++ Compiler on GNU/Linux.
-Miscellaneous fixes to make it easier to compile on non-POSIX machines.
New File Formats:
Chemical Resource Kit (CRK) 2D and 3D
Parallel Quantum Solutions (PQS)
-Import: CRK 2D and 3D
Open Babel 1.100.1 (2003-6-24)
What's New from 1.100.0:
-Much better bond typing overall for files converted from formats
without bond information (e.g. XYZ, QM codes). Fixed some bugs in
1.100.1 and added additional improvments.
-Support for the command-line "babel" program to convert some or
all structures in a file with multiple molecules. By default this
version will convert all molecules in a file. To change this, use
the -f and -l command-line options as documented in the man page.
-Isotope support, including exact masses in the "report" file
format and SMILES data.
-Updated API documentation.
-Support for the Borland C++ compiler.
-Fixed a variety of bugs in the PDB file format support, including
better bond typing.
-Support for output of residue information in the Sybyl Mol2 file
-Some support for conversion of unit cell information, both in the
library and in some file formats (i.e. DMol3, Cacao).
-Coordinates now use double-precision floating point libraries for
greater accuracy in conversions.
-Fixed a variety of bugs uncovered in roundtrip testing.
-Fixed a bug when attempting to perceive bond information on 2D
-Fixed several rare bugs that could cause segmentation faults.
New File Formats:
-Export: ZINDO input
A big thanks to all who helped contribute to this release,
especially those reporting bugs, suggesting features, and donating
files to the test suite. All of this is greatly appreciated!
Open Babel 1.100.0 (2002-12-12)
What's New from 1.99:
-Bond order typing is performed when importing from formats with no notion of
bonds (quantum chemistry programs, XYZ, etc.). -Now better conforms to the ISO
C++ standard, should compile on most modern C++ compilers.
-Improved test suite, including "roundtrip" testing, ensuring more accurate translations.
-Support for the Chemical Markup Language (CML) and other file formats. (see below)
-Improved PDB support -- should read PDB files more accurately and hew closer to the current PDB standard for export.
-Improved Gaussian input generation.
-Added support for the Chemical MIME standards, including command-line switches.
-Added support for using the babel program as a pipe for a "translation filter" for other programs.
-Can add hydrogen atoms based on pH.
-Fixed a variety of memory leaks, sometimes causing other bugs.
-Fixed a wide variety of bugs in various file formats.
-Faster SMARTS matching and some overall speedups across the program.
-API documentation using the Doxygen system.
-Of course there are *many* other bug-fixes and improvements.
New File Formats:
-Import: NWChem Output
-Export: POV-Ray, NWChem Input
-Both: CML, ViewMol, Chem3D