| # Click | |
| 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. | |
| ## Requirements | |
| * RDKit (version >= 2019.03) | |
| * Python (version >= 3.6) | |
| ## Installation | |
| To install Click, run | |
| `pip install ClickReaction` | |
| ## Usage | |
| Many examples can be found in the [tests folder](https://github.com/Gillingham-Lab/Click/tree/master/tests). | |
| ### Boc removal | |
| ```python | |
| 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) | |
| ``` | |
| ### Click Reaction | |
| ```python | |
| 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) | |
| ``` | |
| ## Supported reactions | |
| ### Simple transformations | |
| * Boc removal | |
| * Fmoc removal | |
| * Alkaline ester hydrolysis | |
| ### Bimolecular reactions | |
| * Amide coupling (with or without anilines) | |
| * CuAAC | |
| * Sulfon amide formation from amines and sulfonyl chlorides | |
| * Suzuki-Miyaura cross coupling |