Parents (Total: 5)

The searched file hash is included in 5 parent files which include package known and seen by metalookup. A sample is included below:

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
MD5	11F0242A7D383DABFC4447A188C9B41F
PackageArch	noarch
PackageDescription	This package contains the default icon theme used by the GNOME desktop.
PackageMaintainer	Fedora Project
PackageName	gnome-icon-theme
PackageRelease	1.fc13
PackageVersion	2.30.2.1
SHA-1	64F381454B8D3F2C3B478A2A47EFC3831FB03977
SHA-256	CDA35B79CC7915D2D2EB3057A2D98DA7CB79C8BBA94ED6787A3FC20F9B0A55D9

Key	Value
MD5	97440350D29877D0B1C72D9CB503B930
PackageArch	noarch
PackageDescription	This package contains the default icon theme used by the GNOME desktop.
PackageName	gnome-icon-theme
PackageRelease	1.fc13
PackageVersion	2.30.2.1
SHA-1	2C517D3ADE9E44E8A5880EFBDAB16D2E45FA738C
SHA-256	69F56E9C96BF1B818755ED8BCEDA9A59186A28BE8B53E06F62305A3A6B993C57