Installation

spyrmsd is available on PyPI and conda-forge and can be easily installed from source.

Installation

Installing spyrmsd with pip, conda or from source will install the package as a library. In order to install the package as a standalone tool, Open Babel or RDKit need to be installed as well (see Dependencies).

pip

pip install spyrmsd

conda

conda install spyrmsd -c conda-forge

GitHub

git clone https://github.com/RMeli/spyrmsd.git
cd spyrmsd
pip install .

Dependencies

spyrmsd can be used both as a module or as a standalone tool.

Module

The following packages are required to use spyrmsd as a module:

• graph-tool or NetworkX

• numpy

• scipy

Note

spyrmsd uses graph-tool by default but will fall back to NetworkX if the former is not installed (e.g. on Windows).

Standalone Tool

Additionally, one of the following packages is required to use spyrmsd as a standalone tool:

• Open Babel

• RDKit