Description of cheminformatics library

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.

Installation

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 cheminformatics

Then install the cheminformatics package.

pip3 install -e .

The library should now be available for loading in all your python scripts.

Requirements

This library relies on several cheminformatics and machine learning libraries, including: numpy, pandas, matplotlib, PIL, rdkit, cirpy, pubchempy, umap-learn, scikit-learn

Documentation for cheminformatics packages

For further readiing regarding the installed cheminformatics packages see:

RDkit

https://www.rdkit.org/docs/index.html

https://www.rdkit.org/docs/GettingStartedInPython.html

CIRpy

https://cirpy.readthedocs.io/en/latest/guide/gettingstarted.html

https://cirpy.readthedocs.io/en/latest/guide/resolvers.html

PubChemPy

https://pubchempy.readthedocs.io/en/latest/