ChemKit
Documentation: http://chem-kit.metwork.science/
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
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 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.
1 maintainer
Metadata
1 maintainer
Release files for chem-kit 0.1.6
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| chem-kit-0.1.6.tar.gz | 24.2 kB | Without provenance | Details for chem-kit-0.1.6.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| chem_kit-0.1.6-py3-none-any.whl | Python 3 | none | any | Details for chem_kit-0.1.6-py3-none-any.whl |
Total release size: 50.5 kB
Release files / chem-kit-0.1.6.tar.gz
| Download URL | chem-kit-0.1.6.tar.gz |
|---|---|
| Size | 24.2 kB |
| Tags | Source |
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poetry/1.1.7 CPython/3.8.10 Linux/4.19.78-coreos
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Release files / chem_kit-0.1.6-py3-none-any.whl
| Download URL | chem_kit-0.1.6-py3-none-any.whl |
|---|---|
| Size | 26.3 kB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
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Security for chem-kit 0.1.6
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