Chemical reactions
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People write us asking about doing chemical reactions in the computer to create new libraries of compounds.
Using DOCK (github) use:
source /nfs/soft/python/envs/complete/latest/env.csh cd ~/code/DOCK/ligand/reactor/ ./reactsmi.py --serve
then go to
gimel.compbio.ucsf.edu:8081
- step 1. enter reaction smarts
- step 2. choose file containing reactant 1, one per line, smiles followed by identifier
- step 3. choose file reactant 2, one per line, smiles followed by identifier
- click on react
- step 4. profit
NB this will be a public service soon.