Project Detail

NucleoSim

Built NucleoSim as a Python 2.7 tool for feature engineering and visualization in biomolecular simulation analysis before its growing scope led to the more focused YetI rewrite.

Role
Software Developer
Context
Academic Research
Domain
Scientific Tooling
Duration
49 months
Status
Finished

What changed

  1. Developed the original codebase for feature extraction, visualization, and exploratory analysis in biomolecular simulation workflows.

  2. Implemented core derived features such as angles and distances from simulation coordinate data to support downstream analysis.

  3. Built automated tests, CI pipelines, and code documentation to improve reliability, maintainability, and reproducibility.

Technology

Python

6 technologies

NumPy MDTraj unittest Matplotlib setuptools coverage

CI/CD Pipelines

1 technology

Travis CI

Signals

scientific-computing feature-engineering data-visualization test-automation