Tutorials

Exploration of the chemical space using RDKIT and cheminformatics

Brief introduction to Molecular Dynamics analysis with MDanalysis

Similarity analysis of compound databases

Exploring the chemical space by Principal Component Analysis (PCA) and clustering

Pose clustering of docking results

Mini-Tools

Building a Multi-Molecule Mol2 reader for RDKit V2

Ramachandran plot (gerdos/PyRAMA engine)

Retrieve Uniprot data using python

Jupyter Dock

Molecular docking

Virtual Screening

Forum