Difference between revisions of "Multimol2db.py"

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'''multimol2db.py'''
 
'''multimol2db.py'''
  
This script runs
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This script is a utility program that takes as input a .mol2 file that has been protonated and all conformations have been generated with OMEGA (or alternatively, a mol2 file from some other source) and runs AMSOL & mol2db on it to make .db files for docking.
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multimol2db.py input.mol2
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The file is in your dockenv/scripts or $DOCK_BASE/scripts/
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A version is also kept is ~/Source/bks_src/multimol2db.py
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[[User:Rgc]]

Revision as of 22:27, 3 February 2012

multimol2db.py

This script is a utility program that takes as input a .mol2 file that has been protonated and all conformations have been generated with OMEGA (or alternatively, a mol2 file from some other source) and runs AMSOL & mol2db on it to make .db files for docking.

multimol2db.py input.mol2

The file is in your dockenv/scripts or $DOCK_BASE/scripts/

A version is also kept is ~/Source/bks_src/multimol2db.py

User:Rgc