Metadata-Version: 2.1
Name: ClickReaction
Version: 0.3.1
Summary: A collection of chemical reaction formulations for use with rdkit. Requires rdkit.
Home-page: https://github.com/Gillingham-Lab/Click
Author: Basilius Sauter
Author-email: basilius.sauter@gmail.com
License: UNKNOWN
Description: # 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
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Topic :: Utilities
Requires-Python: >=3.6
Description-Content-Type: text/markdown
