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    15 repositories

    • biosimspace

      Public
      An interoperable Python framework for biomolecular simulation.
      Python
      •
      GNU General Public License v3.0
      •14•1•0•1•Updated Nov 22, 2024Nov 22, 2024

    • abodybuilder3

      Public
      Python
      •
      Apache License 2.0
      •11•40•3•0•Updated Oct 23, 2024Oct 23, 2024

    • molflux

      Public
      A foundational package for molecular predictive modelling
      Python
      •
      MIT License
      •11•87•0•0•Updated Oct 16, 2024Oct 16, 2024

    • ab-characterisation

      Public
      Python
      •
      MIT License
      •0•5•0•0•Updated Oct 5, 2024Oct 5, 2024

    • plif_validity

      Public
      Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
      computational-chemistrypose-prediction
      Jupyter Notebook
      •
      MIT License
      •1•6•0•0•Updated Oct 2, 2024Oct 2, 2024

    • low-sim-pdbbind

      Public
      Code for paper "Improving generalisability of 3D binding affinity models in low data regimes"
      Python
      •
      MIT License
      •0•6•0•0•Updated Sep 18, 2024Sep 18, 2024

    • physicsml

      Public
      A package for all physics based/related models
      Python
      •
      MIT License
      •2•42•1•0•Updated Sep 12, 2024Sep 12, 2024

    • rdvc-demo-project

      Public
      Python
      •1•1•0•0•Updated Aug 19, 2024Aug 19, 2024

    • StableNetGuardOwl

      Public
      Perform stability tests for Neural Network Potentials
      molecular-dynamicsneural-network-potentials
      Python
      •
      MIT License
      •0•6•3•1•Updated Jun 17, 2024Jun 17, 2024

    • rdvc

      Public
      Python
      •
      MIT License
      •0•8•0•0•Updated Oct 31, 2023Oct 31, 2023

    • particle_swarm_ftsa

      Public
      Python
      •0•0•0•0•Updated Mar 20, 2023Mar 20, 2023

    • MDRestraintsGenerator

      Public
      Python code for generating Boresch restraints from MD simulations
      Python
      •
      GNU Lesser General Public License v3.0
      •6•1•0•0•Updated Aug 8, 2022Aug 8, 2022

    • RBFEBenchmark

      Public
      MIT License
      •0•0•0•0•Updated Mar 25, 2022Mar 25, 2022

    • oracle-json-field

      Public
      A Django field that adds support for native json columns
      Python
      •
      MIT License
      •1•2•0•1•Updated May 21, 2020May 21, 2020

    • aws-private-typhoon

      Public
      Customised Typhoon (Minimal and free K8S distribution) with slight optimisations for running on AWS privately.
      HCL
      •
      MIT License
      •323•0•0•0•Updated Mar 16, 2020Mar 16, 2020