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 custom method 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
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
chem-kit-0.1.1.tar.gz
(22.5 kB
view hashes)
Built Distribution
chem_kit-0.1.1-py3-none-any.whl
(23.9 kB
view hashes)