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* Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation
File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.
This package contains the openbabel GUI based on wxWidgets.
OBGUI(1) User's Reference Manual OBGUI(1) NAME obrotamer — generate conformer/rotamer coordinates SYNOPSIS obrotamer DESCRIPTION The GUI interface is an alternative to using the command line and has the same capabilities. The functionality of the GUI mirrors that of obabel(1). SEE ALSO obabel(1). The web pages for Open Babel can more»
openbabel (2.3.1+dfsg-4) unstable; urgency=low [ Andreas Tille ] * debian/upstream: Use BibTeX Syntax for authors. [ Daniel Leidert ] * debian/control (Uploaders): Fixed my address. (Build-Depends): Added libcairo2-dev. Dropped python-support. (Depends): Added libjs-jquery for jquery.js in libopenbabel-doc. * debian/libopenbabel-doc.links: Added to link jquery.js. * debian/li more»
2010-10-29 Konstantin Tokarev <firstname.lastname@example.org> * scripts/CMakeLists.txt: fixed behavior of build system if some of JNI dependencies were not found 2010-10-29 Konstantin Tokarev <email@example.com> * scripts/CMakeLists.txt: added dependency 'openbabel' to target '_openbabel' (Python bindings) On non-Windows platfroms Python module is linked by custom script which is not aware of tar more»
This package was debianized by Michael Banck <firstname.lastname@example.org> on Wed, 28 Nov 2001 23:25:19 +0100. I more»