hannahbrucemacdonald

hannahbrucemacdonald's Stars

• scikit-learn/scikit-learn

  scikit-learn: machine learning in Python

  Language:Python60.6k2.1k11.3k25.5k

• numpy/numpy

  The fundamental package for scientific computing with Python.

  Language:Python28.5k60013k10.3k

• rhiever/Data-Analysis-and-Machine-Learning-Projects

  Repository of teaching materials, code, and data for my data analysis and machine learning projects.

  Language:Jupyter Notebook6.2k337292.1k

• openmm/openmm

  OpenMM is a toolkit for molecular simulation using high performance GPU code.

  Language:C++1.5k822.8k531

• FoldingAtHome/coronavirus

  Folding@home COVID-19 efforts

  Language:Python1.1k703677

• MolSSI/cookiecutter-cms

  Python-centric Cookiecutter for Molecular Computational Chemistry Packages

  Language:Python407268790

• alchemistry/alchemlyb

  the simple alchemistry library

  Language:Python2021521151

• choderalab/yank

  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

  Language:Python1812476171

• openforcefield/protein-ligand-benchmark

  Protein-Ligand Benchmark Dataset for Free Energy Calculations

  Language:Python158238015

• MolSSI/QCFractal

  A distributed compute and database platform for quantum chemistry.

  Language:Python1491629348

• MCompChem/fep-benchmark

  Benchmark set for relative free energy calculations.

  1027832

• essex-lab/grand

  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

  Language:Python6241519

• protocaller/ProtoCaller

  Full automation of relative protein-ligand binding free energy calculations in GROMACS

  Language:Python4443515

• choderalab/qmlify

  Language:Jupyter Notebook421445

• MolSSI/QCPortal

  A client interface to the QCArchive Project (read-only image of QCFractal)

  Language:Python359013

• lilyminium/psiresp

  RESP with inter- and intra-molecular constraints in Psi4.

  Language:Python292398

• wimlds/nyc-2019-scikit-sprint

  NYC WiMLDS scikit-learn open source sprint (Aug 24, 2019)

  28908

• choderalab/neutromeratio

  Tautomer ratios in solution

  Language:Jupyter Notebook251246

• openforcefield/protein-ligand-benchmark-livecoms

  Language:Jupyter Notebook191063

• craabreu/openmm_rigidbody_plugin

  Rigid Body Dynamics with OpenMM

  Language:C++11241

• MolSSI/QCArchiveExamples

  Getting started docs, examples, tutorials, and use cases.

  Language:Jupyter Notebook11787

• michellab/FreeEnergyNetworkAnalysis

  Software for automated processing of alchemical free energy calculations

  Language:Python109166

• adw62/Fluorify

  Computational fluorine scanning built on OpenMM with Python.

  Language:Python9401

• bforte/Alchemist

  esolang based on chemical reaction networks

  Language:Haskell8200

• choderalab/fah-xchem

  Tools and infrastructure for automated compound discovery using Folding@home

  Language:Python681283

• PatWalters/FEP_TI_Comparison

  Further analysis of the data in https://chemrxiv.org/articles/Validation_of_AMBER_GAFF_for_Relative_Free_Energy_Calculations/7653434

  Language:Jupyter Notebook5410

• brycestx/perses_jacs_systems

  Prepared JACS systems for use with Perses and anything OpenMM

  Language:Shell4022

• hannahbrucemacdonald/cmake-tutorial

  Hands-on exercises for a brief CMake tutorial

  Language:C++1100

• JenkeScheen/DiffNet-Benchmark

  1000

• swillow/pyscf_epol

  Calculate the polarization energy using pyscf

  Language:Python1200