Skip to content
@ATB-UQ

Automated Topology Builder (ATB)

Pinned Loading

  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

  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

Repositories

Showing 10 of 32 repositories
  • PyThinFilm Public
    ATB-UQ/PyThinFilm’s past year of commit activity
    Python 7 GPL-3.0 1 3 1 Updated Oct 4, 2024
  • csc-tools Public
    ATB-UQ/csc-tools’s past year of commit activity
    Python 1 0 0 0 Updated Aug 26, 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 0 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 4 0 0 0 Updated May 23, 2024
  • atb_outputs Public Forked from bertrand-caron/atb_outputs

    Automated Topology Builder (ATB) molecule data object and output modules (PDB, YML, PICKLE, LGF, GRAPH)

    ATB-UQ/atb_outputs’s past year of commit activity
    Python 0 1 0 0 Updated May 23, 2024
  • atb_docs Public

    Documentation for ATB

    ATB-UQ/atb_docs’s past year of commit activity
    1 0 0 0 Updated Mar 6, 2024
  • ACSC_promotion Public

    Promotional materials for the Australasian Computational and Simulation Commons

    ATB-UQ/ACSC_promotion’s past year of commit activity
    0 0 0 0 Updated Dec 4, 2023
  • 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."

    ATB-UQ/ATB3.0_validation_data’s past year of commit activity
    0 0 0 0 Updated Nov 23, 2023
  • chemistry_helpers Public Forked from bertrand-caron/chemistry_helpers

    Various chemistry related helpers.

    ATB-UQ/chemistry_helpers’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Oct 25, 2023
  • 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.

    ATB-UQ/Blind_RMSD’s past year of commit activity
    Python 0 BSD-2-Clause 1 0 0 Updated Oct 25, 2023
View all repositories

People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages

Loading…

Most used topics

Loading…