A chemical toolbox based on RDKit
Project description
ChemKit
Documentation: http://chem-kit.metwork.science/
Source Code: https://github.com/YannBeauxis/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
Usage
Manipulate Molecules
from chem_kit import Molecule
mol = Molecule("CCO")
Manipulate Transformation
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
Install
Like RDKit, ChemKit needs Conda :
conda env install -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.
Project details
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