Chemical reactions

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.