Difference between revisions of "Make Unique script usage"
| Line 17: | Line 17: | ||
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. | 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. | ||
| − | + | Caveat Emptor: This protocol will only work if the multimol2 used as an input was scored or rescored using the tanimoto scoring function to ANY reference** | |
Revision as of 10:02, 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:
The working directory, the dock home directory and the paths to parameter files need to be updated for your particular environment!
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.
Caveat Emptor: This protocol will only work if the multimol2 used as an input was scored or rescored using the tanimoto scoring function to ANY reference**
