pymolint

A python package to characterise molecular interactions at atomic level in PDB structures and MD simulations

Installation via conda

conda install -c intbio -c conda-forge -c bioconda pymolint

Usage

In Jupyter

For Jupyter use see example.ipynb - THIS IS RECOMMENDED

Debuging and common problems

For developers

---- In development

• Testing can be done as

git clone https://github.com/intbio/pymolint.git
docker run   --workdir "/wd" -v "$PWD/pymolint:/wd" intbio/pymolint_test pytest

See test_results folder for results.