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    29 repositories

    • EDM

      Public
      EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D
      Python
      •2•28•3•0•Updated Jan 31, 2023Jan 31, 2023

    • Symmetry-aware-actor-critic

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 10, 2022Dec 10, 2022

    • EDDTR

      Public
      Python
      •0•0•0•0•Updated Dec 10, 2022Dec 10, 2022

    • Chemformer

      Public
      Python
      •
      Apache License 2.0
      •0•1•0•0•Updated Dec 9, 2022Dec 9, 2022

    • DeepDTA

      Public
      Python
      •
      MIT License
      •2•1•0•0•Updated Dec 8, 2022Dec 8, 2022

    • CIGIN

      Public
      chemically Interpretable Graph Interaction Network
      Python
      •
      MIT License
      •1•0•0•0•Updated Dec 8, 2022Dec 8, 2022

    • SpectraToStructure

      Public
      Repository to allow for inference on single threads inside a container
      Python
      •1•0•0•0•Updated Dec 3, 2022Dec 3, 2022

    • FAST

      Public
      Fusion models for Atomic and molecular STructures (FAST)
      Python
      •
      MIT License
      •31•0•0•0•Updated Dec 3, 2022Dec 3, 2022

    • chemprop-IR

      Public
      Python
      •
      MIT License
      •7•0•0•0•Updated Dec 3, 2022Dec 3, 2022

    • LAST-Latent-Space-Assisted-Adaptive-Sampling-for-Protein-Trajectories

      Public
      Python
      •0•0•0•0•Updated Dec 2, 2022Dec 2, 2022

    • Drug-Target

      Public
      Shell
      •0•0•0•0•Updated Dec 2, 2022Dec 2, 2022

    • multiobj-rationale

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 2, 2022Dec 2, 2022

    • LAST

      Public
      Python
      •0•0•0•0•Updated Dec 2, 2022Dec 2, 2022

    • Fragment-Based-DGM

      Public
      Python
      •0•0•0•0•Updated Dec 2, 2022Dec 2, 2022

    • Pafnucy

      Public
      Team 12: A 3D convolutional neural network that predicts binding affinity for protein-ligand complexes.
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•2•0•0•Updated Dec 2, 2022Dec 2, 2022

    • DeepPocket

      Public
      Python
      •1•0•0•0•Updated Dec 2, 2022Dec 2, 2022

    • GeoDiff

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 2, 2022Dec 2, 2022

    • Chemprop

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated Dec 2, 2022Dec 2, 2022

    • GLASS

      Public
      Python
      •0•0•0•0•Updated Dec 2, 2022Dec 2, 2022

    • PhysNet

      Public
      Code for training PhysNet models
      Python
      •
      MIT License
      •31•1•0•0•Updated Dec 2, 2022Dec 2, 2022

    • GraphBP

      Public
      Team 18, project 2
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Dec 2, 2022Dec 2, 2022

    • molegular

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Dec 1, 2022Dec 1, 2022

    • HM-GNN

      Public
      Python
      •0•0•0•0•Updated Dec 1, 2022Dec 1, 2022

    • OpenFold-Docker

      Public
      Simple Docker Implementation of the OpenFold Algorithm as a combination of their Docker and Google Colab notebook codes
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Dec 1, 2022Dec 1, 2022

    • GraphDTA

      Public
      Python
      •0•0•0•0•Updated Dec 1, 2022Dec 1, 2022

    • MolGAN

      Public
      Team 11 : An implicit generative model for small molecular graphs
      Python
      •1•1•0•0•Updated Oct 16, 2022Oct 16, 2022

    • Jt-vae

      Public
      Team 16
      Python
      •
      MIT License
      •1•0•0•0•Updated Oct 16, 2022Oct 16, 2022

    • SchNet

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 16, 2022Oct 16, 2022

    • Smiles-TO-iUpac-Translator

      Public
      Transformer based SMILES to IUPAC Translator
      Python
      •
      MIT License
      •36•0•0•0•Updated Sep 14, 2022Sep 14, 2022
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