Side-projects

Aug, 2021

• Docking curation in the browser with PDBe-Molstar

Jul, 2021

• Make an interaction fingerprint with PLIP
• Match bonding topology to PDBQT files

Jun, 2021

• Fetch PDB codes and bound ligands programmatically

Apr. 2021

• Save time and space with sparse molecular fingerprints

Feb. 2021

• Docking curation using py3dmol and streamlit
• Generalized serial simulated tempering in OpenMM
• Basic trajectory post-processing with mdtraj
• What do molecular properties look like?

Jan. 2021

• Download active ligands from ChEMBL in python
• Export a dataframe to SVG with jupyter formatting