Pinned Repositories
bgmm
Gibbs sampler for a GMM
bhmm
Bayesian hidden Markov models toolkit
course_website
Material for Software Best Practice course
cpdetect
Change Point detection
Dissertation
Capturing quantum, non-local, through-bond effects in classical force fields.
FFconversion
scripts to convert CHARMM files to OpenMM ffxml files
software_reproducibilty
Material for the PyDataNYC 2018 roundtable on the NumFocus education initiative.
torsionfit
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
cmiles
Generate canonical molecule identifiers for quantum chemistry database
openff-fragmenter
Fragment molecules for quantum mechanics torsion scans
ChayaSt's Repositories
ChayaSt/course_website
Material for Software Best Practice course
ChayaSt/software_reproducibilty
Material for the PyDataNYC 2018 roundtable on the NumFocus education initiative.
ChayaSt/Dissertation
Capturing quantum, non-local, through-bond effects in classical force fields.
ChayaSt/cpdetect
Change Point detection
ChayaSt/chayastern
Personal website
ChayaSt/crank
ChayaSt/DISC-unconf-17
ChayaSt/drug-spending
Project to understand pharmaceutical spending, currently focused on US government programs.
ChayaSt/ethylene_glycol
correlated torsions of ethylene glycol
ChayaSt/forcebalance
Systematic force field optimization.
ChayaSt/geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
ChayaSt/getting-started-with-open-source
Getting Started with Open Source
ChayaSt/gimlet
Graph Inference on MoLEcular Topology
ChayaSt/IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
ChayaSt/mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
ChayaSt/MiniDrugBank
A repository to track the creation and evolution of the MiniDrugBank Molecule set
ChayaSt/msfdevops
Example repository for MSF bootcamp devops
ChayaSt/oop_design_patterns
Object oriented programming in Python 3 and design patterns
ChayaSt/ParmEd
Parameter/topology editor and molecular simulator
ChayaSt/PDBfinder
a collection of scripts and files to help in PDB retrieval for various projects
ChayaSt/pydatanyc_cc
ChayaSt/qca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.
ChayaSt/QCFractal
A distributed compute and database platform for quantum chemistry.
ChayaSt/rootstock
Clone me to create your Manubot manuscript
ChayaSt/smirnoff-host-guest-manuscript
ChayaSt/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
ChayaSt/torchani
Accurate Neural Network Potential on PyTorch
ChayaSt/torsionfit
Tools for fitting dihedrals
ChayaSt/torsionfit_examples
examples and data for torsionfit
ChayaSt/UGM_2019