Python

Boosting reproducibility, compatibility and scalability with Snakemake
A simple example of how to use Snakemake to parallelize a typical workflow
Last updated on Jun 21, 2024 1 min read
CHARMM to GMX
Getting TOP and GRO from CHARMM files using ParmED
Last updated on Mar 26, 2024 1 min read
TOFF
Topology for small molecules
GitHub Documentation
TOFF
moldrug
A Profile-Restrained Chemical Space Navigator for Drug Design and Other Adventures.
GitHub Documentation
moldrug
MolDrug-Dashboard
A friendly app to analyze MolDrug solutions.
Streamlit App GitHub Documentation
MolDrug-Dashboard
StreamJSME
Streamlit component that use JSME to draw 2D molecules and use them on your Streamlit app
StreamJSME App GitHub
StreamJSME
Palmiche
My PhD friend ☺️
GitHub Documentation
Palmiche
aleimi
Conformational search of small molecules
GitHub Documentation
aleimi