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. | ||
The AutoDock-Vina program is available from: http://vina.scripps.edu/ | |||
==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 | |||
* Support for fingerprint similarity queries | |||
* RPC API for querying molecules from Avogadro | |||
===MoleQueue=== | |||
* Support for submiting AutoDock-Vina jobs | |||
* Allow user to open all result files in Avogadro | |||
Latest revision as of 11:14, 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.
The AutoDock-Vina program is available from: http://vina.scripps.edu/
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
- Support for fingerprint similarity queries
- RPC API for querying molecules from Avogadro
MoleQueue
- Support for submiting AutoDock-Vina jobs
- Allow user to open all result files in Avogadro