Multimol2db.py: Difference between revisions
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multimol2db.py input.mol2 | multimol2db.py input.mol2 | ||
It is very important that the beginning of your .mol2 file contains this kind of header: | |||
The file is in your dockenv/scripts or $DOCK_BASE/scripts/ | The file is in your dockenv/scripts or $DOCK_BASE/scripts/ | ||
Revision as of 18:50, 6 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
It is very important that the beginning of your .mol2 file contains this kind of header:
The file is in your dockenv/scripts or $DOCK_BASE/scripts/
A version is also kept is ~/Source/bks_src/multimol2db.py