Result for 0384179F353731066A282B09C9981EAE34C93D93

Query result

Key Value
FileName./usr/lib/python2.7/dist-packages/CADD/Raccoon2/gui/icons/filt_negativeLight.png
FileSize498
MD5274F502AE8C1C2F5894C12F089C84254
SHA-10384179F353731066A282B09C9981EAE34C93D93
SHA-256645DB32081F82F70D046DC9AD758F877F77445A1D41DB8C4B1255C71DA78E456
SSDEEP12:6v/7j0oXUKuCX2kL1V1ACk11EnEo+4PWbAkZG/AfNqCj5CU7:G0fi22f1ACk1SnEQWPGofTYU7
TLSHT1AAF00ED339ABB429A0A023325C63A10D68142906845AB7AE6B133CA5A6ED820C8D35C3
hashlookup:parent-total1
hashlookup:trust55

Network graph view

Parents (Total: 1)

The searched file hash is included in 1 parent files which include package known and seen by metalookup. A sample is included below:

Key Value
FileSize14674080
MD54FE3D5D1B8D8C3EE9CC77CA554DE047C
PackageDescriptionComputer 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
PackageMaintainerUbuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageNamemgltools-cadd
PackageSectionnon-free/science
PackageVersion1.5.7~rc1+cvs.20140424-1
SHA-1A7D7B75571B5E6C8C48D6E1B2D61FBCCE8A7B369
SHA-2568E1F3FCEC74267408849C6F07E8A411249F4F9FFE2C1C222782A302F02CFE990