The aim of this package is to easily obtain information the properties of small molecules. For example usage please refer to the "package_usage.ipynb" file.
The installation instructions below assume that you are using a conda environment as provided by Anaconda (https://www.anaconda.com/). Download repository and unzip (alternatively fork or clone), cd to the project base folder and execute the commands below:
First set up a conda environment and activate.
conda env create -f environment.yml
conda activate cheminformaticsThen install the cheminformatics package.
pip3 install -e .The library should now be available for loading in all your python scripts.
This library relies on several cheminformatics and machine learning libraries, including: numpy, pandas, matplotlib, PIL, rdkit, cirpy, pubchempy, umap-learn, scikit-learn
For further readiing regarding the installed cheminformatics packages see:
https://www.rdkit.org/docs/index.html
https://www.rdkit.org/docs/GettingStartedInPython.html
https://cirpy.readthedocs.io/en/latest/guide/gettingstarted.html