RetroRules — Custom rule generator

Online rule generator — Do it yourself

None of the precomputed reaction rules meet your needs? The custom rule generator allows one to build custom reaction rule using as input a reaction provided as a reaction SMILES or RXN MDL file.

See documentation for details on setting used by the custom rule generator.

► From reaction SMILES

Here are other examples of reaction depicted as SMILES:

But-2-ene E/Z stereoisomer switch:
C/C=C\C>>C/C=C/C
Phenylalanine ammonia-lyase:
NC(Cc1ccccc1)C(O)=O>>[NH4+].[O-]C(=O)\C=C\c1ccccc1
(S)-malate dehydrogenation to oxaloacetate:
O[C@@H](Cc1cnc[nH]1)C([O-])=O.NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O>>[O-]C(=O)C(=O)Cc1cnc[nH]1.[H+].NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O

► From RXN MDL file

► Batch generation

For batch generation of whole datasets of reaction rules, please contact us.