Installation

Requirements

  • Python 3.10 or later

  • RDKit ≥ 2022.3

  • NumPy ≥ 1.23

Optional dependencies

Extra

Packages installed

Enables

analysis

pandas ≥ 1.5, matplotlib ≥ 3.6

EmbeddingSet.plot(), EmbeddingSet.to_dataframe()

umap

umap-learn ≥ 0.5

EmbeddingSet.umap()

full

all of the above

everything

From PyPI (pip)

pip install pyCSRML

With optional extras:

pip install "pyCSRML[analysis]"
pip install "pyCSRML[full]"

Conda users

RDKit is best installed via conda-forge before installing pyCSRML with pip:

conda install -c conda-forge rdkit
pip install pyCSRML

Development install

git clone https://github.com/LucMiaz/pyCSRML
cd pyCSRML
pip install -e ".[dev]"