Where I dump all my comp chem notebooks and code to provide examples for myself and others and from my computational chemistry blog. In general these will be automated and/or Python workflows.
- docking - example docking pipelines with some post-processing.
- generation - molecule generation using AI-like aproaches like Reinvent.
- ml - notebooks and data for trained DL models used for various purposes.
- qchem - quantum chem calculations.
- useful_scripts - generally useful miscellaneous Python scripts