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@ATB-UQ

Automated Topology Builder (ATB)

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  1. ATB3.0_validation_data ATB3.0_validation_data Public

    Supplementary data for "The Automated Topology Builder Version 3.0 (ATB3.0): Prediction of Solvation Free Enthalpies in Water and Hexane."

  2. OFraMP OFraMP Public

    Forked from bertrand-caron/OFraMP

    OFraMP - The tool for Online Fragment-based Molecule Parameterisation

    JavaScript

  3. atb_api_public atb_api_public Public

    Forked from bertrand-caron/atb_api_public

    Public Python API client for the ATB API.

    Python 1 1

  4. Blind_RMSD Blind_RMSD Public

    Forked from bertrand-caron/Blind_RMSD

    A new structural distance metric that is completely independent of the arbitrary representation of a molecule in a given molecular format.

    Python

  5. gromos2amber gromos2amber Public

    A command line tool for converting GROMOS simulation inputs to AMBER formats

    Python

  6. ATB_repository ATB_repository Public

    A web-based repository for molecular simulation trajectories based on CKAN

    Python 1 1

Repositories

Showing 10 of 35 repositories
  • QUBIC_Molecules_Theme Public Forked from ATB-UQ/ATB-UQ.github.io

    Monthly meeting schedule for the QUBIC Molecules Theme

    ATB-UQ/QUBIC_Molecules_Theme’s past year of commit activity
    JavaScript 0 1 0 0 Updated May 20, 2025
  • ATB-UQ.github.io Public
    ATB-UQ/ATB-UQ.github.io’s past year of commit activity
    JavaScript 0 1 0 0 Updated Apr 23, 2025
  • volume_occupancy Public

    Code for calculating the volume occupancy of ligands in binding pockets

    ATB-UQ/volume_occupancy’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated A 8000 pr 2, 2025
  • atb_docs Public

    Documentation for ATB

    ATB-UQ/atb_docs’s past year of commit activity
    1 0 0 0 Updated Mar 12, 2025
  • PyThinFilm Public
    ATB-UQ/PyThinFilm’s past year of commit activity
    Python 8 GPL-3.0 1 1 0 Updated Feb 21, 2025
  • pmx-pytf Public Forked from dseeliger/pmx

    pmx (https://github.com/dseeliger/pmx) with modifications required by PyThinFilm

    ATB-UQ/pmx-pytf’s past year of commit activity
    Python 0 LGPL-3.0 71 0 0 Updated Feb 21, 2025
  • md-group-resources Public

    Information and documentation for the Molecular Dynamics group at UQ.

    ATB-UQ/md-group-resources’s past year of commit activity
    0 0 0 0 Updated Dec 24, 2024
  • csc-tools Public
    ATB-UQ/csc-tools’s past year of commit activity
    Python 2 0 0 0 Updated Dec 24, 2024
  • atb_api_public Public Forked from bertrand-caron/atb_api_public

    Public Python API client for the ATB API.

    ATB-UQ/atb_api_public’s past year of commit activity
    Python 1 GPL-3.0 2 0 0 Updated Jun 18, 2024
  • chemical_equivalence Public

    Predicting chemical equivalence of atoms in molecules using graph automorphisms (nauty) and chemical symmetry constraints.

    ATB-UQ/chemical_equivalence’s past year of commit activity
    Python 5 0 0 0 Updated May 23, 2024
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