A chemical toolbox based on RDKit
Source Code: https://github.com/metwork-project/chem-kit
ChemKit is a chemical toolbox based on RDKit with currently 2 main purposes :
Facilitate the usage of the RDKIt Python API with some more easy to use classes that can occasionally fix some bug (especially with Jupyter rendering).
Provide tailored methods for the MetWork project
from chem_kit import Molecule mol = Molecule("CCO")
from chem_kit import Transformation tsf = Transformation("[#6:1]-[#8:2]-[#1:3]>>[#6:1]-[#8:2]-[#6:3](-[#1])(-[#1])-[#1]")
More examples with Jupyter notebook
Like RDKit, ChemKit needs Conda :
conda env create -f conda-env.yml conda activate chem_kit
To manage other required Python packages, the better way is to use Poetry on top of Conda :
cd /path/to/chem_kit poetry install
Poetry manipulate Python packages directly on Conda env.
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