Open Babel

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Open babel

http://openbabel.sourceforge.net
Chemical toolbox utilities (cli)

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:

  • 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 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 * 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





Licensing

License

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License

GPLv2

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Debian: Michael Banck <mbanck@debian.org>

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20 September 2014

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License: gpl-2

License

Zlib

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Debian: Michael Banck <mbanck@debian.org>

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20 September 2014

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License: zlib

License

Other

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Debian: Michael Banck <mbanck@debian.org>

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20 September 2014

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License: lgpl-2.1

License

Other

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Debian: Michael Banck <mbanck@debian.org>

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20 September 2014

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License: mit

MIT Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE DANIEL VEILLARD BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

Except as contained in this notice, the name of Daniel Veillard shall not be used in advertising or otherwise to promote the sale, use or other dealings in this Software without prior

written authorization from him.

Verified by

Debian: Michael Banck <mbanck@debian.org>

Verified on

20 September 2014

Notes

License: lgpl-2+

Verified by

Debian: Michael Banck <mbanck@debian.org>

Verified on

20 September 2014

Notes

License: gpl-2+

License

Other

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Debian: Michael Banck <mbanck@debian.org>

Verified on

20 September 2014

Notes

License: lgpl-2.1+

License

Other

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Debian: Michael Banck <mbanck@debian.org>

Verified on

20 September 2014

Notes

License: lgpl-2 / lgpl-2.1 / lgpl-3

LGPL-2 / LGPL-2.1 / LGPL-3 This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation version 2 or 3 of the License.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU

General Public License for more details.




Leaders and contributors

Contact(s)Role
Geoffrey R. Hutchison contact


Resources and communication

AudienceResource typeURI
Downloadhttp://sourceforge.net/projects/openbabel/files/openbabel/
Debian (Ref) (R)https://tracker.debian.org/pkg/openbabel


Software prerequisites

This entry (in part or in whole) was last reviewed on 16 March 2018.



Entry




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Date 2015-07-17
Source Debian
Source link http://packages.debian.org/sid/openbabel

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