bannanc
Lead Scientific Software Developer at OpenEye Scientific Software(@oess). Previous student with @MobleyLab and @openforcefield.
OpenEye, Cadence Molecular SciencesSanta Fe, NM
Pinned Repositories
ASE_ANI
ANI-1 neural net potential with python interface (ASE)
integrate
Example repository for setting up tests, code coverage, and documentation
jupyter_contrib_nbextensions
A collection of various notebook extensions for Jupyter
ManipulateXVG
cleaning, combining and extracting data from xvg files (output from gromacs)
Minimizing_openMM
Script to minimize using openmm intended as a way around the GROMACS minimizer
chemper
Repository for Chemical Perception Sampling Tools
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
smirnoff99Frosst
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
SAMPL6
Challenge inputs, details, and results for the SAMPL6 series of challenges
bannanc's Repositories
bannanc/ASE_ANI
ANI-1 neural net potential with python interface (ASE)
bannanc/integrate
Example repository for setting up tests, code coverage, and documentation
bannanc/jupyter_contrib_nbextensions
A collection of various notebook extensions for Jupyter
bannanc/ManipulateXVG
cleaning, combining and extracting data from xvg files (output from gromacs)
bannanc/Minimizing_openMM
Script to minimize using openmm intended as a way around the GROMACS minimizer
bannanc/Notebooks
Jupyter notebooks I have created that may be useful examples for other users
bannanc/planets
bannanc/python_template
A starting template for Python programs
bannanc/rdkit
The official sources for the RDKit library
bannanc/scikit-learn
scikit-learn: machine learning in Python
bannanc/shapes
example repository for calculating area and perimeter of shapes
bannanc/shapes2
bannanc/uci-thesis-latex
LaTeX template for thesis and dissertation documents at UC Irvine