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@ADicksonLab

ADicksonLab

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  1. wepy wepy Public

    Weighted Ensemble simulation framework in Python

    Python 51 20

  2. CSNAnalysis CSNAnalysis Public

    Tools for creating, analyzing and visualizing Conformation Space Networks

    Python 16 3

  3. OpenRXN OpenRXN Public

    A free, open-source tool for modeling chemical reaction networks in Python

    Python 12 2

  4. ml4md-jb ml4md-jb Public

    Jupyter book and content for "Machine Learning for Molecular Dynamics" course

    Jupyter Notebook 10 3

  5. flexibletopology flexibletopology Public

    ML-based molecular representation models using PyTorch

    Python 10 3

  6. mastic mastic Public

    Multi-Atom Structure/Selection Toolkit with Interaction Capabilities

    Python 9 1

Repositories

Showing 10 of 26 repositories
  • AGDIFF Public

    Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction

    ADicksonLab/AGDIFF’s past year of commit activity
    Python 6 MIT 0 0 0 Updated Nov 13, 2024
  • flexibletopology Public

    ML-based molecular representation models using PyTorch

    ADicksonLab/flexibletopology’s past year of commit activity
    Python 10 MIT 3 1 0 Updated Oct 18, 2024
  • mlforce_ft Public
    ADicksonLab/mlforce_ft’s past year of commit activity
    C++ 0 0 0 0 Updated Sep 27, 2024
  • wepy Public

    Weighted Ensemble simulation framework in Python

    ADicksonLab/wepy’s past year of commit activity
    Python 51 MIT 20 33 2 Updated Sep 6, 2024
  • geomm Public

    Mirror of main geomm repository. Simple and stupid library for strictly geometric operations (zero-knowledge of topology) common to computational biology and chemistry. https://adicksonlab.github.io/geomm/

    ADicksonLab/geomm’s past year of commit activity
    Python 4 MIT 1 0 7 Updated Jul 12, 2024
  • OpenRXN Public

    A free, open-source tool for modeling chemical reaction networks in Python

    ADicksonLab/OpenRXN’s past year of commit activity
    Python 12 MIT 2 0 0 Updated Jan 16, 2024
  • ClassicalGSG Public

    A new logP predictor method using GSG and NNs

    ADicksonLab/ClassicalGSG’s past year of commit activity
    Python 8 MIT 1 1 0 Updated Oct 12, 2023
  • openmm_systems Public

    Collection of premade molecular systems for use with OpenMM

    ADicksonLab/openmm_systems’s past year of commit activity
    Python 3 MIT 0 0 5 Updated Dec 8, 2022
  • CSNAnalysis Public

    Tools for creating, analyzing and visualizing Conformation Space Networks

    ADicksonLab/CSNAnalysis’s past year of commit activity
    Python 16 MIT 3 2 0 Updated Aug 31, 2022
  • mlforce Public

    A PyTorch OpenMM plugin to generate forces for Flexible Topology simulations

    ADicksonLab/mlforce’s past year of commit activity
    C++ 4 1 0 0 Updated May 15, 2022
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