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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 Python binding.
Open Babel README version 2.2.3 ---------------- Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. * Ready-to-use programs, and complete programmer's toolkit * Read, write an more»
openbabel (2.2.3-1+b2) unstable; urgency=low * Binary-only non-maintainer upload for armel; no source changes. * Build extension for python2.6 -- armel Build Daemon (ancina) <email@example.com> Wed, 27 Jan 2010 16:15:36 +0000 openbabel (2.2.3-1) unstable; urgency=low * New upstream release. * debian/rules (DEB_INSTALL_CHANGELOGS_ALL): Install NEWS instead of C more»
Open Babel 2.2.3 (2009-07-31) What's New from 2.2.3: This release represents an important bug-fix upgrade, strongly recommended for all users of Open Babel. - Fixed bug in fingerprints in 2.2.2, where the default fingerprint format and bit length was changed inadvertently. - Fixed detection of shared_ptr in tr1/memory. - Fixed additional aromaticity / Kekule assignment bugs. - Fixed several more»
Open Babel AUTHORS ------------------- Open Babel would not be what it is without the help of a cas more»
Open Babel THANKS ------------------- Open Babel would not be what it is without the help of a cast more»
This package was debianized by Michael Banck <firstname.lastname@example.org> on Wed, 28 Nov 2001 23:25:19 +0100. I more»