Description:

ciderchem 0.0.1.dev0

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

More information about our research group

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

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