http://wiki.docking.org/index.php?title=ABBBR&feed=atom&action=historyABBBR - Revision history2024-03-28T09:48:20ZRevision history for this page on the wikiMediaWiki 1.39.1http://wiki.docking.org/index.php?title=ABBBR&diff=14229&oldid=prevFrodo: abc2022-05-21T17:21:10Z<p>abc</p>
<p><b>New page</b></p><div>Like ABC (Analog-by-catalog) this is ABBBR (Analog by Building Block Reactions or AB3R. <br />
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== Instructions from Jose ==<br />
<br />
code is at<br />
/nfs/home/jcastanon/Synt-On/<br />
<br />
The server can run on a screen, here are sample commands. Please submit absolute paths for input and output.<br />
$ screen -s new_synthons-3000<br />
$ source /nfs/soft2/anaconda3/bin/activate SynthI-env<br />
$ python SyntOn-server.py 3000 /mnt/nfs/exa/work/ak87/UCSF/SynthI/20220508-SynthI-ANALOGS/new_synthons.smi<br />
The dictionary will load, then the screen can be detached. <br />
<br />
For the client, these are the commands:<br />
<br />
$ source /nfs/soft2/anaconda3/bin/activate SynthI-env<br />
$ python SyntOn-client.py 3000 analog /mnt/nfs/exa/work/ak87/UCSF/SynthI/20220508-SynthI-ANALOGS/ligand.smi /nfs/home/jcastanon/output<br />
<br />
The server command is formatted like so:<br />
python SyntOn-server.py $PORT $SYNTHONFILEPATH<br />
<br />
The client command: <br />
python SyntOn-client.py $PORT $INPUT $OUTPATH<br />
<br />
Most of the arguments are hardcoded in the server. Let me know if you run into any issues, just a quick prototype for now. <br />
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[[Category:Analogs]]</div>Frodo