Revision as of 18:50, 6 February 2012 by Rgc (talk | contribs)
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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. 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/