Difference between revisions of "Make Unique script usage"
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[http://ringo.ams.sunysb.edu/downloads/SB2010/make_unique_scripts/split_on_tanimoto_new.py split_on_tanimoto.py] | [http://ringo.ams.sunysb.edu/downloads/SB2010/make_unique_scripts/split_on_tanimoto_new.py split_on_tanimoto.py] | ||
| − | Both components, make_unique.sh and split_on_tanimoto.py, are needed to run the make_unique.sh script. | + | Both components, make_unique.sh and split_on_tanimoto.py, are needed to run the make_unique.sh script and it is best/easiest to keep both scripts in the same directory. |
The usage is as follows: | The usage is as follows: | ||
Revision as of 09:58, 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:
Both components, make_unique.sh and split_on_tanimoto.py, are needed to run the make_unique.sh script and it is best/easiest to keep both scripts in the same directory.
The usage is as follows:
./make_unique.sh path/to/multimol2 scoring_function:
The multimol2 is usually the concatenated output mol2 from each individual anchor from your de novo experiment. The scoring function entry is a string that designates which score or scoring function would be used to select a "best conformer" if more than one copy of a molecule exists.
