Difference between revisions of "Make Unique script usage"

From Rizzo_Lab
Jump to: navigation, search
Line 2: Line 2:
[http://ringo.ams.sunysb.edu/downloads/SB2010/make_unique_scripts/zzz.002.makeunique_new_sub.sh Submission Script]
[http://ringo.ams.sunysb.edu/downloads/SB2010/make_unique_scripts/zzz.002.makeunique_new_sub.sh make_unique.sh]
[http://ringo.ams.sunysb.edu/downloads/SB2010/make_unique_scripts/split_on_tanimoto_new.py Auxiliary Script]
[http://ringo.ams.sunysb.edu/downloads/SB2010/make_unique_scripts/split_on_tanimoto_new.py split_on_tanimoto.py]

Revision as of 10:36, 4 September 2018

This page will deal with a component of our post processing procedure for the NOVA algorithm. Typically, during a de novo experiment, multiple copies of the same molecule will be created and saved to the final mol2 file. We have determined it best to go through and remove redundant molecules for visualization and selection of molecules for purchase keeping only the best scored copy or conformer of a molecule. To accomplish this we will provide our make_unique script here: