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
- 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.
It has not escaped the attention of the authors that writing reaction smarts is a bfd. Fortunately, there are many resources that can help.
- new JSME has some support for reaction smarts, although frankly, hey, I appreciate they are trying, but I still code them by hand.
- [http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html Daylight[
nb there are subtle and not to subtle differences between versions. We use RDKit.