Parents (Total: 12)

The searched file hash is included in 12 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	22418632
MD5	4ADE8254E9421B580D7F3D8877DEBBD7
PackageDescription	Computer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	mgltools-cadd
PackageSection	non-free/science
PackageVersion	1.5.7~rc1~cvs.20130519-2
SHA-1	3937DCFB622344137049CF2D6FD1E2289F0DC828
SHA-256	176406A1C35F391877D67D3B1F1C3D13D24BFF054B26A8BC3153E8C41946E2AC

Key	Value
FileSize	4636964
MD5	FE33C6A93A1AAFACA8175FD578780082
PackageDescription	Python-based Visual Programming Environment This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . Vision is a visual-programming environment in which a user can interactively build networks describing novel combinations of computational methods, and yielding new visualizations of their data without actually writing code.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	mgltools-vision
PackageSection	non-free/science
PackageVersion	1.5.7-1
SHA-1	A51419272A9D15E9553A4B3760F48D50BAD25A93
SHA-256	FC48BC1D3C2589D62BA36E09C16DF0263FFF7EAD3A461EA06EEA9B7BBE0A78F9

Key	Value
FileSize	13868114
MD5	DCA85D4E8C475F9FC2ACFEB4F9D9E5B7
PackageDescription	Computer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	mgltools-cadd
PackageSection	non-free/science
PackageVersion	1.5.7~rc1+cvs.20140424-1
SHA-1	DA52365A67B931DA90398149B4FBCF12944F63C1
SHA-256	EE5E1DEF3CFEC7C622FFA075368027046AF22BA94874713D71974D1CF09D54FA

Key	Value
FileSize	14014562
MD5	F4A2BF0180A99590EBDD40411B1986E9
PackageDescription	Computer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	mgltools-cadd
PackageSection	non-free/science
PackageVersion	1.5.7-4
SHA-1	23476D1DFE9CEBEA47C6F6B1D66BFEA8853EA533
SHA-256	5FEFE3010B5119470316701C965513BFD288FD001F58735DFFCE77EC4A47BE62

Key	Value
FileSize	13885286
MD5	9360CEE8CF3FE34473BE0DDA04BF7217
PackageDescription	Computer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	mgltools-cadd
PackageSection	non-free/science
PackageVersion	1.5.7-1
SHA-1	EC201FA22DDA7550D82494DDDD9001EDABD8D076
SHA-256	5EB4A352D6FDCC639454536C095B46F0D21865A2F7435988116262A66B0B6F78

Key	Value
FileSize	3814450
MD5	48FFB687A5122AD6F2D4522E488F7F5E
PackageDescription	Python-based Visual Programming Environment This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . Vision is a visual-programming environment in which a user can interactively build networks describing novel combinations of computational methods, and yielding new visualizations of their data without actually writing code.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	mgltools-vision
PackageSection	non-free/science
PackageVersion	1.5.7~rc1+cvs.20140424+dfsg-1
SHA-1	D00D1C4103966759B5F3B065463C02407C116303
SHA-256	385C07AB1E1D117D64B7AE02B5714659DB86B3572E3C8B7ED762E5712C86E09E

Key	Value
FileSize	4630920
MD5	22246C09A32C815FB6659C32D2AB0F4D
PackageDescription	Python-based Visual Programming Environment This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . Vision is a visual-programming environment in which a user can interactively build networks describing novel combinations of computational methods, and yielding new visualizations of their data without actually writing code.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	mgltools-vision
PackageSection	non-free/science
PackageVersion	1.5.7~rc1+cvs.20140424-1
SHA-1	00C34AE2DDA768AC12E4FF93772A76BA286E7ADD
SHA-256	1A56495D07EFABB94BA6CA31BE42D242FB894FD204DBBB01B0ACDB759129D32E

Key	Value
FileSize	4627160
MD5	A15E6EC158BE9945C6CB9100078971AB
PackageDescription	Python-based Visual Programming Environment This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . Vision is a visual-programming environment in which a user can interactively build networks describing novel combinations of computational methods, and yielding new visualizations of their data without actually writing code.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	mgltools-vision
PackageSection	non-free/science
PackageVersion	1.5.7+dfsg-2
SHA-1	48821AC2C5D2AE225492A8B155F5502F43852963
SHA-256	A6499BE515F86174327E047B93A6E0D0AE1D9A629F3BB02A1CB70E792E4DE7A7

Key	Value
FileSize	14674080
MD5	4FE3D5D1B8D8C3EE9CC77CA554DE047C
PackageDescription	Computer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	mgltools-cadd
PackageSection	non-free/science
PackageVersion	1.5.7~rc1+cvs.20140424-1
SHA-1	A7D7B75571B5E6C8C48D6E1B2D61FBCCE8A7B369
SHA-256	8E1F3FCEC74267408849C6F07E8A411249F4F9FFE2C1C222782A302F02CFE990

Key	Value
FileSize	3795136
MD5	875CCF2503594499E2F0C6FF709AD619
PackageDescription	Python-based Visual Programming Environment This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . Vision is a visual-programming environment in which a user can interactively build networks describing novel combinations of computational methods, and yielding new visualizations of their data without actually writing code.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	mgltools-vision
PackageSection	non-free/science
PackageVersion	1.5.7+dfsg-1ubuntu2
SHA-1	17D92FDED72151DEF1FC4EEFD5449C392251C4E9
SHA-256	ADE64D045867D35D8F856542337E6149FD89AF59CEA5AB4AF253A5E64A1990BA

Key	Value
FileSize	4487076
MD5	0326828C022CBFE66C30165DC159E4A7
PackageDescription	Python-based Visual Programming Environment This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . Vision is a visual-programming environment in which a user can interactively build networks describing novel combinations of computational methods, and yielding new visualizations of their data without actually writing code.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	mgltools-vision
PackageSection	non-free/science
PackageVersion	1.5.7~rc1~cvs.20130519-1
SHA-1	A4BD6A1EFC62203CD51AB0A92707755EE2D790A9
SHA-256	60ABEE2083DA27D3980129DEE9F7737C3C5231021FE259F93BB63FB711FF3D2D

Key	Value
FileSize	13967892
MD5	584DEEAA8E94B1FCAD1C06429E1CFC3D
PackageDescription	Computer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	mgltools-cadd
PackageSection	non-free/science
PackageVersion	1.5.7-3
SHA-1	1441328D8F628226DFFAE828D91832030722C80D
SHA-256	B995882A93F2654FBE34ABFC5AC4B6568B63B58F0376E7E6B53FF2B773BCB829