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  • besmarts-rtd Public

    MIT License Updated Dec 17, 2024

  • besmarts Public

    A toolkit for data-driven force field design based on binary-encoded SMARTS

    cheminformatics smarts forcefields
    Python 3 2 MIT License Updated Dec 17, 2024

  • drug-computing Public

    Forked from MobleyLab/drug-computing

    Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

    Jupyter Notebook Creative Commons Attribution 4.0 International Updated Mar 9, 2022

  • forcebalance Public

    Forked from leeping/forcebalance

    Systematic force field optimization.

    Python Other Updated Jun 3, 2021

  • grtool Public

    Research-grade tool to study performance of threaded, GPU accelerated rigid rotation of 3D coordinates

    C GNU General Public License v3.0 Updated Oct 8, 2020

  • misc Public

    A place to store random software

    Python MIT License Updated Aug 21, 2020

  • ambermd_util Public

    A collection of tools in bash to facilitate work using the AMBER molecular dynamics simulation package

    Shell Updated Jul 31, 2020

  • QCFractal Public

    Forked from MolSSI/QCFractal

    A distributed compute and database platform for quantum chemistry.

    Python BSD 3-Clause "New" or "Revised" License Updated May 15, 2020

  • pcurve Public

    A multicore python implementation of a Boltzmann-weighted principal curve

    Python 1 Updated May 7, 2020

  • Quasi_Regular_Grids Public

    Forked from swflynn/Quasi_Regular_Grids

    Numerical Grid Generation Through Quasi-Lennard-Jones Potential

    Fortran Updated May 6, 2020

  • Weighted-Ensemble-Milestoning Public

    Forked from dhimanray/Weighted-Ensemble-Milestoning
    Jupyter Notebook Updated May 3, 2020

  • oniom_from_vmd Public

    A small utility to facilitate the creation of ONIOM inputs from Gaussian using VMD selections

    Updated Oct 12, 2019

  • openff-spellbook Public

    Forked from MobleyLab/openff-spellbook

    Handy functionality for working with OpenFF data

    Python MIT License Updated Sep 24, 2019

  • treedi Public

    Forked from MobleyLab/treedi

    A simple tree-like interface of hashmap-like data to facilitate custom iteration and augmenting frozen data with further analysis

    Python MIT License Updated Sep 20, 2019

  • openforcefield Public

    Forked from openforcefield/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

    Jupyter Notebook MIT License Updated Aug 22, 2019