openbabel binary package in Ubuntu Focal i386
Open Babel is a chemical toolbox designed to speak the many languages of
chemical data. It allows one 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:
* obabel: 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
* obgen: Generate 3D coordinates for a molecule
* obprop: Print standard molecular properties
* obfit: Superimpose two molecules based on a pattern
* obrotamer: Generate conformer/rotamer coordinates
* obconformer: Generate low-energy conformers
* obchiral: Print molecular chirality information
* obrotate: Rotate dihedral angle of molecules in batch mode
* obprobe: Create electrostatic probe grid
Publishing history
Date | Status | Target | Component | Section | Priority | Phased updates | Version | ||
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2019-12-07 12:10:14 UTC | Deleted | Ubuntu Focal i386 | release | universe | science | Optional | 2.4.1+dfsg-6 | ||
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2019-12-07 12:10:14 UTC | Deleted | Ubuntu Focal i386 | proposed | universe | science | Optional | 2.4.1+dfsg-6 | ||
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2019-11-18 14:18:19 UTC | Superseded | Ubuntu Focal i386 | release | universe | science | Optional | 2.4.1+dfsg-5.1 | ||
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2019-11-19 18:10:14 UTC | Deleted | Ubuntu Focal i386 | proposed | universe | science | Optional | 2.4.1+dfsg-5.1 | ||
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2019-11-03 19:38:20 UTC | Superseded | Ubuntu Focal i386 | release | universe | science | Optional | 2.4.1+dfsg-3build1 | ||
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2019-11-05 00:10:09 UTC | Deleted | Ubuntu Focal i386 | proposed | universe | science | Optional | 2.4.1+dfsg-3build1 | ||
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2019-10-24 17:28:36 UTC | Superseded | Ubuntu Focal i386 | release | universe | science | Optional | 2.4.1+dfsg-3 | ||
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