Python

Sometimes you need to override the behavior of a library function temporarily—maybe to fix a bug, tweak behavior, or experiment—without editing its source code.

A simple example of how to use Snakemake to parallelize a typical workflow

Getting TOP and GRO from CHARMM files using ParmED

Topology for small molecules

A Profile-Restrained Chemical Space Navigator for Drug Design and Other Adventures.

A friendly app to analyze moldrug solutions.

Streamlit component that use JSME to draw 2D molecules and use them on your Streamlit app

My PhD friend ☺️

Conformational search of small molecules