Multimol2db.py: Difference between revisions
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'''multimol2db.py''' | '''multimol2db.py''' | ||
This script runs | 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]] | |||
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