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:
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: