chupvl / gcolab

Google Collab Notebooks: cheminformatics

Google Collab Notebooks: cheminformatics

This is my private repository for various Jupyter Notebooks on Google Colaboratory. The content of this repository is not associated with my current or previous employers.

Biosignatures

• Comment: "A proteome-wide atlas of drug mechanism of action"

Cheminformatics

• Testing Auto3D for conformer generatino
• ChatGPT for QSAR
• How many actual bits in unfolded Morgan fingerprint?

ADMET models

• Testing Jazzy descriptors for solubility prediction