Like ABC (Analog-by-catalog) this is ABBBR (Analog by Building Block Reactions or AB3R.
Instructions from Jose
code is at
The server can run on a screen, here are sample commands. Please submit absolute paths for input and output.
$ screen -s new_synthons-3000 $ source /nfs/soft2/anaconda3/bin/activate SynthI-env $ python SyntOn-server.py 3000 /mnt/nfs/exa/work/ak87/UCSF/SynthI/20220508-SynthI-ANALOGS/new_synthons.smi
The dictionary will load, then the screen can be detached.
For the client, these are the commands:
$ source /nfs/soft2/anaconda3/bin/activate SynthI-env $ python SyntOn-client.py 3000 analog /mnt/nfs/exa/work/ak87/UCSF/SynthI/20220508-SynthI-ANALOGS/ligand.smi /nfs/home/jcastanon/output
The server command is formatted like so: python SyntOn-server.py $PORT $SYNTHONFILEPATH
The client command: python SyntOn-client.py $PORT $INPUT $OUTPATH
Most of the arguments are hardcoded in the server. Let me know if you run into any issues, just a quick prototype for now.