top_hits.py to Analyse AutoDock-Vina-GPU results to screen ligand library. - #10
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top_hits.py to Analyse AutoDock-Vina-GPU results to screen ligand library.#10vaghasiyautsav wants to merge 1 commit into
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To analyse the data when number of ligands are higher. Please use this python script. First while running the AutoDock-Vina-GPU-2.1 by following Command, ./AutoDock-Vina-GPU-2-1 --config ./hnod2_input/config.txt 2>&1 | tee result.txt Here, 2>&1 | tee result.txt will dump all the data in result.txt file. Later, using this python script we can analyses all the data in result.txt file to list top hits. specify the path to result.txt file in the top_hits.py file (The name can be anything you provided in last step). Run this script using command, python3 top_hits.py It will ask user to give number of hits wanted (lets say we want 20 top hits) So give 20 to next line in terminal. It will list all the ligands. **My ligands were named from 1.pdbqt to 10000.pdbqt. **I got 32 GB RAM hence was able to do 10000 ligands at time for approx 1.26 hours.
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To analyse the data when number of ligands are higher. Please use this python script.
First while running the
AutoDock-Vina-GPU-2.1 by following Command, ./AutoDock-Vina-GPU-2-1 --config ./hnod2_input/config.txt 2>&1 | tee result.txtHere,
2>&1 | tee result.txtwill dump all the data in result.txt file.Later, using this python script we can analyses all the data in result.txt file to list top hits. specify the path to result.txt file in the top_hits.py file (The name can be anything you provided in last step).
Run this script using command,
python3 top_hits.pyIt will ask user to give number of hits wanted (lets say we want 20 top hits) So give 20 to next line in terminal.
It will list all the ligands.
**My ligands were named from 1.pdbqt to 10000.pdbqt. **I got 32 GB RAM hence was able to do 10000 ligands at time for approx 1.26 hours.