Parents (Total: 71)

The searched file hash is included in 71 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	633408
MD5	D040F0455A90D5CE3EFC5B7B761EBB80
PackageDescription	Chemical toolbox library (perl bindings) 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 contains Chemistry::Openbabel, the Perl binding for Open Babel.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	libchemistry-openbabel-perl
PackageSection	perl
PackageVersion	2.4.1+dfsg-3
SHA-1	0007693AE27DD5A835E1AA88E4825E2DFD2952B9
SHA-256	DE5DCDEAF40ECA8ACDF55ECBD581BB322F2A837D52FA5BA531A099CD5A8AA48D

Key	Value
FileSize	101356
MD5	737B5EF1925CD7AD3C7F935C73F45CCB
PackageDescription	Chemical toolbox utilities (graphical user interface) 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 contains the openbabel GUI based on wxWidgets.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	openbabel-gui
PackageSection	science
PackageVersion	2.4.1+dfsg-3
SHA-1	03301DD6829CD5E5229C960FE47B2C615D8C3111
SHA-256	B67F51A2E7A8056E6206CFC9E72CE5A5CBE735D91B5D13AB7405A3BB85992069

Key	Value
FileSize	491568
MD5	F70F338C3E4AA5F1B9F3D47E959E25C0
PackageDescription	Chemical toolbox library (python bindings) 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 contains the Python binding.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	python-openbabel
PackageSection	python
PackageVersion	2.4.1+dfsg-3
SHA-1	09DF7F9B9EA89C6C967E09AA7C59D028EA77B7A0
SHA-256	73B48EBA479D2059EE2C0E2D6336137FD290BF2746191436DCE12D1EC8E780CF

Key	Value
FileSize	655164
MD5	584B3FE064FEA904B1DB8D00F7AFE93E
PackageDescription	Chemical toolbox library (python bindings) 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 contains the Python binding.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	python-openbabel
PackageSection	python
PackageVersion	2.4.1+dfsg-3
SHA-1	14D6E0DEFC8D0783A4B8F70A8E72C0143F20E4B4
SHA-256	47F51E6C498F5194077D498EE82980FDEC3F3382677C43E0FBD45469F5777C4A

Key	Value
FileSize	122788
MD5	7A519FD0B947C6BE99330DF6C23F4934
PackageDescription	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
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	openbabel
PackageSection	science
PackageVersion	2.4.1+dfsg-3
SHA-1	15E0AD382E513CAC60A04E18019BF9EED250B306
SHA-256	BDD26EBFE8AFCB846530ECAB8A8E480C8B4E065EC4227D641953FC93851D2986

Key	Value
FileSize	661856
MD5	F85C2D156A691D165BEA3091B3A2D490
PackageDescription	Chemical toolbox library (python bindings) 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 contains the Python binding.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	python-openbabel
PackageSection	python
PackageVersion	2.4.1+dfsg-3
SHA-1	1789305A61A10794D426977096BE8D19BE7EDA18
SHA-256	07D8A83DA2BE865E215C5493B91462819D6511DD43E55E2846797A8DFD3C1DE8

Key	Value
FileSize	676028
MD5	6B910BF02B6AB5189B978276D721A335
PackageDescription	Chemical toolbox library (perl bindings) 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 contains Chemistry::Openbabel, the Perl binding for Open Babel.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	libchemistry-openbabel-perl
PackageSection	perl
PackageVersion	2.4.1+dfsg-3
SHA-1	1A481D5521249AE74004943FA30B3DCFC5ADE94C
SHA-256	81BEE95C55BB17B6C073BAD3FD7C846B43FE1B091AA51E41B9E748543BF961A0

Key	Value
FileSize	642936
MD5	46B8BEDE4DF40B718B765F6FC22D247D
PackageDescription	Chemical toolbox library (perl bindings) 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 contains Chemistry::Openbabel, the Perl binding for Open Babel.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	libchemistry-openbabel-perl
PackageSection	perl
PackageVersion	2.4.1+dfsg-3
SHA-1	1E026EBED3D56E9D7D539BAA4A8496EC74BD8132
SHA-256	0F320E3A1F2C8C8C9A53ABDFD017AF4643858B3A88B3556805842D302372271E

Key	Value
FileSize	62563156
MD5	F532B3A29037EE01788ED59500A17065
PackageDescription	Chemical toolbox library (debugging symbols) 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 contains the debugging symbols.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	openbabel-dbg
PackageSection	debug
PackageVersion	2.4.1+dfsg-3
SHA-1	1F5FDA9E4FFB42E6EA4C4FEF27DFC28461F5FCA8
SHA-256	BC463DCB66CF967AB3B1C753D68468CA591153ED6B39C33CB9897107E60D2CC1

Key	Value
FileSize	86400
MD5	9CA7742BBAFA295C1C2C1FCC4F2655F1
PackageDescription	Chemical toolbox utilities (graphical user interface) 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 contains the openbabel GUI based on wxWidgets.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	openbabel-gui
PackageSection	science
PackageVersion	2.4.1+dfsg-3
SHA-1	22A819E915A5CF6DB792370241DB9F344CEE5280
SHA-256	7DCEC3DCD0902370A2B479122B96C40DDFFF76FBB4AD7CBFF09465D656334E11