Pinned

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

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