Caitlin Bannan's Projects
ANI-1 neural net potential with python interface (ASE)
Personal website
Example repository for setting up tests, code coverage, and documentation
A collection of various notebook extensions for Jupyter
cleaning, combining and extracting data from xvg files (output from gromacs)
Script to minimize using openmm intended as a way around the GROMACS minimizer
Jupyter notebooks I have created that may be useful examples for other users
A starting template for Python programs
The official sources for the RDKit library
scikit-learn: machine learning in Python
example repository for calculating area and perimeter of shapes
LaTeX template for thesis and dissertation documents at UC Irvine