ChayaSt

course_website

Material for Software Best Practice course

software_reproducibilty

Material for the PyDataNYC 2018 roundtable on the NumFocus education initiative.

Dissertation

Capturing quantum, non-local, through-bond effects in classical force fields.

cpdetect

Change Point detection

chayastern

Personal website

crank

DISC-unconf-17

drug-spending

Project to understand pharmaceutical spending, currently focused on US government programs.

ethylene_glycol

correlated torsions of ethylene glycol

forcebalance

Systematic force field optimization.

geomeTRIC

Geometry optimization code that includes the TRIC coordinate system

getting-started-with-open-source

Getting Started with Open Source

gimlet

Graph Inference on MoLEcular Topology

IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts

mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

MiniDrugBank

A repository to track the creation and evolution of the MiniDrugBank Molecule set

msfdevops

Example repository for MSF bootcamp devops

oop_design_patterns

Object oriented programming in Python 3 and design patterns

ParmEd

Parameter/topology editor and molecular simulator

PDBfinder

a collection of scripts and files to help in PDB retrieval for various projects

pydatanyc_cc

qca-dataset-submission

Data generation and submission scripts for the QCArchive ecosystem.

QCFractal

A distributed compute and database platform for quantum chemistry.

rootstock

Clone me to create your Manubot manuscript

smirnoff-host-guest-manuscript

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

torchani

Accurate Neural Network Potential on PyTorch

torsionfit

Tools for fitting dihedrals

torsionfit_examples

examples and data for torsionfit

UGM_2019