openbabel binary package in Ubuntu Precise i386
Open Babel is a chemical toolbox designed to speak the many languages of
chemical data. It allows to search, convert, analyze, or store data from
molecular modeling, chemistry, solid-state materials, biochemistry, or related
areas. Features include:
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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
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File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL
Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.
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This package includes the following utilities:
* babel: Convert between various chemical file formats
* obenergy: Calculate the energy for a molecule
* obminimize: Optimize the geometry, minimize the energy for a molecule
* obgrep: Molecular search program using SMARTS pattern
* obprop: Print standard molecular properties
* obfit: Superimpose two molecules based on a pattern
* obrotamer: Generate conformer/rotamer coordinates
* obchiral: Print molecular chirality information
* obrotate: Rotate dihedral angle of molecules in batch mode
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Publishing history
Date | Status | Target | Component | Section | Priority | Phased updates | Version | ||
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2011-12-17 16:34:36 UTC | Published | Ubuntu Precise i386 | release | universe | science | Optional | 2.3.0+dfsg-3ubuntu3 | ||
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2011-12-17 16:36:32 UTC | Superseded | Ubuntu Precise i386 | release | universe | science | Optional | 2.3.0+dfsg-3ubuntu2 | ||
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2011-11-16 15:07:35 UTC | Superseded | Ubuntu Precise i386 | release | universe | science | Optional | 2.3.0+dfsg-3ubuntu1 | ||
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2011-10-18 14:05:50 UTC | Superseded | Ubuntu Precise i386 | release | universe | science | Optional | 2.3.0+dfsg-2ubuntu1 | ||
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