How to Install and Uninstall mgltools-cadd Package on Ubuntu 16.04 LTS (Xenial Xerus)

Last updated: November 23,2024

1. Install "mgltools-cadd" package

Please follow the guidance below to install mgltools-cadd on Ubuntu 16.04 LTS (Xenial Xerus)


    
        
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                sudo apt update
            
                    
    
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                sudo apt install
            
                        
                mgltools-cadd
            
                    
    
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2. Uninstall "mgltools-cadd" package

Please follow the step by step instructions below to uninstall mgltools-cadd on Ubuntu 16.04 LTS (Xenial Xerus):


    
        
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                sudo apt remove
            
                        
                mgltools-cadd
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the mgltools-cadd package on Ubuntu 16.04 LTS (Xenial Xerus)

Package: mgltools-cadd
Priority: optional
Section: multiverse/science
Installed-Size: 79048
Maintainer: Ubuntu Developers
Original-Maintainer: Debian Med Packaging Team
Architecture: all
Version: 1.5.7~rc1+cvs.20140424-1
Depends: python (>= 2.7), python (<< 2.8), python:any (>= 2.7.1-0ubuntu2), mgltools-vision, mgltools-webservices
Filename: pool/multiverse/m/mgltools-cadd/mgltools-cadd_1.5.7~rc1+cvs.20140424-1_all.deb
Size: 14674080
MD5sum: 4fe3d5d1b8d8c3ee9cc77ca554de047c
SHA1: a7d7b75571b5e6c8c48d6e1b2d61fbcce8a7b369
SHA256: 8e1f3fcec74267408849c6f07e8a411249f4f9ffe2c1c222782a302f02cfe990
Description-en: 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
Description-md5: 2f10f571aa9fcccbe62ec78f98a502f4
Homepage: http://mgltools.scripps.edu/
Python-Version: 2.7
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Origin: Ubuntu