ChemIcal DatasEt comparatoR (CIDER)

• ChemIcal DatasEt comparatoR (CIDER) is a Python package which primarily utilizes RDKit to compare and visualize different chemical compounds from two different datasets.

Usage

• To use CIDER, clone the repository to your local disk and make sure you install all the necessary requirements.

We recommend to use CIDER inside a Conda environment to facilitate the installation of the dependencies.

• Conda can be downloaded as part of the Anaconda or the Miniconda platforms (Python 3.8). We recommend to install miniconda3. Using Linux you can get it with:

$ wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
$ bash Miniconda3-latest-Linux-x86_64.sh

Installation

$ git clone https://github.com/hannbus/ChemIcal_DatasEt_compaRator.git
$ cd ChemIcal_DatasEt_compaRator
$ conda create --name ChemIcal_DatasEt_compaRator python=3.8
$ conda activate ChemIcal_DatasEt_compaRator
$ conda install pip
$ python -m pip install -U pip #Upgrade pip
$ pip install notebook rdkit-pypi matplotlib==3.5.1 seaborn==0.11.2 chemplot==1.2.0 matplotlib_venn==0.11.6 FPDF==1.7.2

Alternative

$ python -m pip install -U pip #Upgrade pip
$ pip install git+https://github.com/hannbus/ChemIcal_DatasEt_compaRator.git

Install from PyPI

$ todo

Basic usage:

• Todo

Cite us

• Busch, H., Schaub, J., Brinkhaus, H. O., Rajan, K., & Steinbeck, C. (2022). ChemIcal DatasEt comparatoR CIDER (Version 0.0.1-dev) [Computer software]. https://doi.org/10.5281/zenodo.6630494

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