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Update README.md
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gkxiao authored Nov 20, 2020
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Expand Up @@ -9,7 +9,12 @@ a python script to use qvina2 as docking engine to run virtual screening against
5. slurm scheduler

# installation
put the qvina.py,qvina2_vs_slurm.py and qvina2 in ~/bin which is availabe in $PATH
download:
<pre line="1" lang="shell">
git clone https://github.com/gkxiao/qvina2.git
</pre>
installation:
put the qvina.py,qvina2_vs_slurm.py and qvina2 in a directory (e.g. ~/bin) which is included in $PATH

# usage
step 1. generate slurm batch file
Expand All @@ -33,8 +38,6 @@ optional arguments:
</pre>

<pre line="1" lang="shell">
git clone https://github.com/gkxiao/qvina2.git
cd qvina2
python ~/bin/qvina2_vs_slurm.py 4no7_prot.pdbqt dbase.sdf config.txt qvina_vs
</pre>

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