AutoDock Workflow Demo: Difference between revisions
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This page gives a demonstration of using the OpenChemistry suite of applications to simplify the preparation, execution, and analysis of docking studies. | This page gives a demonstration of using the OpenChemistry suite of applications to simplify the preparation, execution, and analysis of docking studies. | ||
==Overview== | |||
[[File:OpenChemistry AutoDock Workflow Diagram.png]] | |||
==Required Functionality== | |||
Below are lists the functionality that will be required from each of the applications in order to perform the workflow diagramed above. | |||
===Avogadro=== | |||
* Support for AutoDock input generation | |||
* Ability to visualize biomolecules | |||
* Ability to visualize multiple molecules simultaneously | |||
===ChemData=== | |||
* Support for storing/retreiving docking results | |||
* RPC API for querying molecules from Avogadro | |||
===MoleQueue=== | |||
* Support for submiting AutoDock-Vina jobs | |||
* Allow user to open all result files in Avogadro | |||
Revision as of 10:33, 29 June 2012
This page gives a demonstration of using the OpenChemistry suite of applications to simplify the preparation, execution, and analysis of docking studies.
Overview
Required Functionality
Below are lists the functionality that will be required from each of the applications in order to perform the workflow diagramed above.
Avogadro
- Support for AutoDock input generation
- Ability to visualize biomolecules
- Ability to visualize multiple molecules simultaneously
ChemData
- Support for storing/retreiving docking results
- RPC API for querying molecules from Avogadro
MoleQueue
- Support for submiting AutoDock-Vina jobs
- Allow user to open all result files in Avogadro