Scientific Computing RA

Memorial University

Computational Chemistry

I implemented the CREM framework (Chemically Reasonable Mutations) to simulate and generate bonded molecular structures. Using Python and Jupyter Notebooks, I developed pipelines to process SMILES strings and visualize potential molecular analogues for research analysis.

Research Highlights

Generative Pipelines

Scripted automated mutation loops to generate thousands of valid molecular candidates from a single parent structure.

Data Visualization

Utilized Pandas and RDKit to render 2D molecular structures directly within analytics dashboards for rapid assessment.

Tech Stack

PythonCheminformaticsPandasJupyterRDKit

Impact

Bonded molecular generation
Automated mutation testing
Simulation analytics