AutoDock Workflow Demo: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 14: | Line 14: | ||
===ChemData=== | ===ChemData=== | ||
* Support for storing/retreiving docking results | * Support for storing/retreiving docking results | ||
* Support for fingerprint similarity queries | |||
* RPC API for querying molecules from Avogadro | * RPC API for querying molecules from Avogadro | ||
Revision as of 10:12, 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
- 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