Parents (Total: 143)

The searched file hash is included in 143 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	157144
MD5	EDEB66BDB8354033987FBC2EF84AFCD6
PackageDescription	Chemical toolbox library (development files) 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 static library and the header files.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	libopenbabel-dev
PackageSection	libdevel
PackageVersion	2.3.2+dfsg-2.2build1
SHA-1	0A4C26B7726C703477E35E00DC9F47004616D6A0
SHA-256	4542C6E992ADFEA60E87B6810C0C155E9D069DA32E40BB140EAA40C557D108D8

Key	Value
FileSize	92896
MD5	7D9447AFB4DA62A6E8FFA54D2C5A0A33
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	openbabel
PackageSection	science
PackageVersion	2.3.2+dfsg-1.1
SHA-1	0BEA794C3D13A8D5BA0808C87FC7D02338155721
SHA-256	7262990E5AD1F45FF72169B386E81BBBAD44D2936E129548F48ED6D9B60161C7

Key	Value
FileSize	259534
MD5	EEA1EC1338240369888391811267A4E7
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	2.3.2+dfsg-3
SHA-1	13609C45B00BAA68DC6F3EA542C850A72841BFE6
SHA-256	29BD75EF896FDF109C96C45D96D406939BB2D2F28FC5D3CC835BD0F2A0A7C139

Key	Value
FileSize	2556460
MD5	072F92BAE9A0258330BCFCB727EC61C5
PackageDescription	Chemical toolbox library 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 shared library.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	libopenbabel4
PackageSection	libs
PackageVersion	2.3.2+dfsg-1.1
SHA-1	170F64127EF614B05018381E4AA70181549B0B3A
SHA-256	2063B997D5CF82B5461258EE217E3BCFEAD10059F260E6D81C1729F09508FAAD

Key	Value
FileSize	235358
MD5	FCD4345A02EC51B843D91950EF513D5A
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	2.3.2+dfsg-3
SHA-1	17247964FFAABA115C88994D8403C7BCC10CD68E
SHA-256	0195635F0A35DEFD468CAFE79A8D8A4BBB347F53A7253B744B2228CA2501607D

Key	Value
FileSize	232504
MD5	C0D987AF173B870E606E30FA9FA8DD74
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	2.3.2+dfsg-2
SHA-1	187D0025FB374AC76215A19A569746BB201BEECC
SHA-256	C7575915CB364C9D58F0E90DFA12CB740F056BAFFA747DDAAF96F9F9747C9BC0

Key	Value
FileSize	259664
MD5	8160DBA39B96B4F5BA1D8D403739F24D
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	2.3.2+dfsg-3
SHA-1	1C2ECF5BC62092393501B6230E1CD7DDC648FEFA
SHA-256	77A92829FB9ACEF88CD6F4B05EBF0885B42A9871E7F93418ADB0E225F98E4F0D

Key	Value
FileSize	624810
MD5	63585F3187B1265379E1A8A1EAC26E3F
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	python-openbabel
PackageSection	python
PackageVersion	2.3.2+dfsg-1.1
SHA-1	1C90D343FA28DE162D7446696E427327BB8D48A1
SHA-256	1EB86899793661EA99B5D9D8F1E444983CDF88C88CF337825271539B94437E31

Key	Value
FileSize	102050
MD5	8059672948C69E75B74844DB20916ED2
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	openbabel
PackageSection	science
PackageVersion	2.3.2+dfsg-3build1
SHA-1	1CCD031303CA0490D0F3D681739981B9F991AD46
SHA-256	6BDC7ECB4C2395F08A370DBCC77D447C91983C56E5A0459EC2D88E63CF20687D

Key	Value
FileSize	157346
MD5	15BAEB8267368AE0DAA0BD433C9A7551
PackageDescription	Chemical toolbox library (development files) 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 static library and the header files.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	libopenbabel-dev
PackageSection	libdevel
PackageVersion	2.3.2+dfsg-3build1
SHA-1	1DC549E57F77C4C16F221A03A2135F508C9E8C4E
SHA-256	193CF406BEC7280FC60F3379F75E616E448EACB410331A786AF5FD6FC7FDF9C0