openbabel/openbabel: Open Babel 2.4.0 ...
Open Babel 2.4.0 (2016-9-21) This release represents a major update and should be a stable upgrade, strongly recommended for all users. Note that this release deprecates the babel executable in favor of obabel. A future release will remove babel entirely. For information on the differences, please s...
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Online Access: | https://dx.doi.org/10.5281/zenodo.154617 https://zenodo.org/record/154617 |
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ftdatacite:10.5281/zenodo.154617 2023-06-11T04:15:46+02:00 openbabel/openbabel: Open Babel 2.4.0 ... Hutchison, Geoff Baoilleach Vandermeersch, Tim Chrismorl Danne, Reinis Banck, Michael Hanwell, Marcus D. Lonie, David Fomichev, Dmitriy Swain, Matt Jbrefort Tokarev, Konstantin Koes, David Fuller, Patrick Wójcikowski, Maciej James, Craig A. Bjacob Dspoel Fonari, Alexandr Petermr Orex Janes, Jeff Kebekus Hall, David Jiahao Chen Steinmann, Casper Avery, Patrick De Winter, Hans Nishimra, Katsuhiko Jean-Noël Avila 2016 https://dx.doi.org/10.5281/zenodo.154617 https://zenodo.org/record/154617 unknown Zenodo https://github.com/openbabel/openbabel/tree/openbabel-2-4-0 https://github.com/openbabel/openbabel/tree/openbabel-2-4-0 https://dx.doi.org/10.5281/zenodo.592739 Open Access info:eu-repo/semantics/openAccess Software SoftwareSourceCode article 2016 ftdatacite https://doi.org/10.5281/zenodo.15461710.5281/zenodo.592739 2023-05-02T10:56:44Z Open Babel 2.4.0 (2016-9-21) This release represents a major update and should be a stable upgrade, strongly recommended for all users. Note that this release deprecates the babel executable in favor of obabel. A future release will remove babel entirely. For information on the differences, please see the documentation. New file formats DALTON output files (read only) and DALTON input files (read/write) (Casper Steinmann) JSON format used by ChemDoodle (read/write) (Matt Swain) JSON format used by PubChem (read/write) (Matt Swain) LPMD's atomic configuration file (read/write) (Joaquin Peralta) The format used by the CONTFF and POSFF files in MDFF (read/write) (Kirill Okhotnikov) ORCA output files (read only) and ORCA input files (write only) (Dagmar Lenk) ORCA-AICCM's extended XYZ format (read/write) (Dagmar Lenk) Painter format for custom 2D depictions (write only) (Noel O'Boyle) Siesta output files (read only) (Patrick Avery) Smiley parser for parsing SMILES according to the OpenSMILES specification (read ... Article in Journal/Newspaper Orca DataCite Metadata Store (German National Library of Science and Technology) Avery ENVELOPE(-65.433,-65.433,-66.883,-66.883) Babel ENVELOPE(-61.401,-61.401,-63.885,-63.885) Peralta ENVELOPE(-44.817,-44.817,-60.733,-60.733) |
institution |
Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
unknown |
description |
Open Babel 2.4.0 (2016-9-21) This release represents a major update and should be a stable upgrade, strongly recommended for all users. Note that this release deprecates the babel executable in favor of obabel. A future release will remove babel entirely. For information on the differences, please see the documentation. New file formats DALTON output files (read only) and DALTON input files (read/write) (Casper Steinmann) JSON format used by ChemDoodle (read/write) (Matt Swain) JSON format used by PubChem (read/write) (Matt Swain) LPMD's atomic configuration file (read/write) (Joaquin Peralta) The format used by the CONTFF and POSFF files in MDFF (read/write) (Kirill Okhotnikov) ORCA output files (read only) and ORCA input files (write only) (Dagmar Lenk) ORCA-AICCM's extended XYZ format (read/write) (Dagmar Lenk) Painter format for custom 2D depictions (write only) (Noel O'Boyle) Siesta output files (read only) (Patrick Avery) Smiley parser for parsing SMILES according to the OpenSMILES specification (read ... |
format |
Article in Journal/Newspaper |
author |
Hutchison, Geoff Baoilleach Vandermeersch, Tim Chrismorl Danne, Reinis Banck, Michael Hanwell, Marcus D. Lonie, David Fomichev, Dmitriy Swain, Matt Jbrefort Tokarev, Konstantin Koes, David Fuller, Patrick Wójcikowski, Maciej James, Craig A. Bjacob Dspoel Fonari, Alexandr Petermr Orex Janes, Jeff Kebekus Hall, David Jiahao Chen Steinmann, Casper Avery, Patrick De Winter, Hans Nishimra, Katsuhiko Jean-Noël Avila |
spellingShingle |
Hutchison, Geoff Baoilleach Vandermeersch, Tim Chrismorl Danne, Reinis Banck, Michael Hanwell, Marcus D. Lonie, David Fomichev, Dmitriy Swain, Matt Jbrefort Tokarev, Konstantin Koes, David Fuller, Patrick Wójcikowski, Maciej James, Craig A. Bjacob Dspoel Fonari, Alexandr Petermr Orex Janes, Jeff Kebekus Hall, David Jiahao Chen Steinmann, Casper Avery, Patrick De Winter, Hans Nishimra, Katsuhiko Jean-Noël Avila openbabel/openbabel: Open Babel 2.4.0 ... |
author_facet |
Hutchison, Geoff Baoilleach Vandermeersch, Tim Chrismorl Danne, Reinis Banck, Michael Hanwell, Marcus D. Lonie, David Fomichev, Dmitriy Swain, Matt Jbrefort Tokarev, Konstantin Koes, David Fuller, Patrick Wójcikowski, Maciej James, Craig A. Bjacob Dspoel Fonari, Alexandr Petermr Orex Janes, Jeff Kebekus Hall, David Jiahao Chen Steinmann, Casper Avery, Patrick De Winter, Hans Nishimra, Katsuhiko Jean-Noël Avila |
author_sort |
Hutchison, Geoff |
title |
openbabel/openbabel: Open Babel 2.4.0 ... |
title_short |
openbabel/openbabel: Open Babel 2.4.0 ... |
title_full |
openbabel/openbabel: Open Babel 2.4.0 ... |
title_fullStr |
openbabel/openbabel: Open Babel 2.4.0 ... |
title_full_unstemmed |
openbabel/openbabel: Open Babel 2.4.0 ... |
title_sort |
openbabel/openbabel: open babel 2.4.0 ... |
publisher |
Zenodo |
publishDate |
2016 |
url |
https://dx.doi.org/10.5281/zenodo.154617 https://zenodo.org/record/154617 |
long_lat |
ENVELOPE(-65.433,-65.433,-66.883,-66.883) ENVELOPE(-61.401,-61.401,-63.885,-63.885) ENVELOPE(-44.817,-44.817,-60.733,-60.733) |
geographic |
Avery Babel Peralta |
geographic_facet |
Avery Babel Peralta |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://github.com/openbabel/openbabel/tree/openbabel-2-4-0 https://github.com/openbabel/openbabel/tree/openbabel-2-4-0 https://dx.doi.org/10.5281/zenodo.592739 |
op_rights |
Open Access info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.15461710.5281/zenodo.592739 |
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1768372850894307328 |