File size: 1,444 Bytes
be59fdd | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 | # 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 |