Click is a collection of pre-made and tested reaction patterns to use with RDKit molecules. The reactions can be used to sequentially modify a molecule, or to create combinatorial libraries. Click is only doing the reaction as you've specified and does not check if the reaction would work.
- RDKit (version >= 2019.03)
- Python (version >= 3.6)
To install Click, run
pip install ClickReaction
Many examples can be found in the tests folder.
from rdkit import Chem
from ClickReaction import BocRemoval
boc_protected_amine = Chem.MolFromSmiles("CNC(OC(C)(C)C)=O")
reaction = BocRemoval(bocamine=boc_protected_amine)
product = reaction.get_product()
assert "CN" == Chem.MolToSmiles(product)from rdkit import Chem
from ClickReaction import CuAAC
alkyne = Chem.MolFromSmiles("c1ccccc1C#C")
azide = Chem.MolFromSmiles("C-[N-]-[N+]#N")
reaction = CuAAC(alkyne=alkyne, azide=azide)
product = reaction.get_product()
assert "Cn1cc(-c2ccccc2)nn1" == Chem.MolToSmiles(product)- Boc removal
- Fmoc removal
- Alkaline ester hydrolysis
- Amide coupling (with or without anilines)
- CuAAC
- Sulfon amide formation from amines and sulfonyl chlorides
- Suzuki-Miyaura cross coupling