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    66 repositories

    • GLN

      Public
      Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
      Python
      •
      MIT License
      •28•0•0•0•Updated Jul 17, 2026Jul 17, 2026

    • mpek

      Public
      MPEK is a universal tool for predicting enzyme turnover number (kcat) and Michaelis-Menten constant (Km) for all types of enzymes. BTW, an online prediction ser…
      Python
      •
      MIT License
      •3•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • eMOSAIC

      Public
      Source code for "Multimodal out-of-distribution individual uncertainty quantification enhances binding affinity prediction for polypharmacology" (Nature Machine…
      Python
      •
      Other
      •2•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • UniKP

      Public
      Python
      •46•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • StructureFree-DTA

      Public
      Python
      •2•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • KcatNet

      Public
      Python
      •
      GNU General Public License v3.0
      •9•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • horizyn

      Public
      Python
      •
      Other
      •1•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • HIT-EC

      Public
      Python
      •
      MIT License
      •2•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • GraphEC

      Public
      Python
      •
      Apache License 2.0
      •10•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • EITLEM-Kinetics

      Public
      Python
      •
      MIT License
      •3•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • DeepEnzyme

      Public
      HTML
      •8•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • DLKcat

      Public
      Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstru…
      Python
      •67•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • DEKP

      Public
      Python
      •4•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • clipzyme

      Public
      Reaction-Conditioned Virtual Screening of Enzymes
      Python
      •
      Apache License 2.0
      •5•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • CataPro

      Public
      A generalized enzyme kinetics parameter prediction model.
      Python
      •
      MIT License
      •23•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • CatPred

      Public
      Machine Learning models for in vitro enzyme kinetic parameter prediction
      Python
      •
      MIT License
      •29•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • CLEAN

      Public
      CLEAN: a contrastive learning model for high-quality functional prediction of proteins
      Python
      •
      MIT License
      •65•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • BIND

      Public
      Leveraging protein-language models for virtual screening
      Python
      •
      MIT License
      •5•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • BACPI

      Public
      A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.
      Python
      •16•0•0•0•Updated Jul 16, 2026Jul 16, 2026

    • LocalMapper

      Public
      Precise reaction atom-to-atom mapping with LocalMapper
      Jupyter Notebook
      •
      Other
      •8•0•0•0•Updated Jul 12, 2026Jul 12, 2026

    • theia

      Public
      Python
      •
      MIT License
      •4•0•0•0•Updated Jul 9, 2026Jul 9, 2026

    • Enzyformer

      Public
      Enzyformer: Enhancing Enzymatic Retrosynthesis via Pretrained Transformers
      Python
      •
      Other
      •2•0•0•0•Updated Jul 8, 2026Jul 8, 2026

    • CLAIRE

      Public
      Contrastive Learning-based AnnotatIon for Reaction's EC number
      Python
      •3•0•0•0•Updated Jul 8, 2026Jul 8, 2026

    • unimol_tools

      Public
      unimol_tools: a easy-use & auto-ml molecule property prediction tool
      Python
      •
      MIT License
      •9•0•0•0•Updated Jul 1, 2026Jul 1, 2026

    • -india-female-pop-projections

      Public
      Python
      •0•0•0•0•Updated Jun 29, 2026Jun 29, 2026

    • Portfolio-Optimization-using-BSE-Announcements

      Public
      Python
      •0•0•0•0•Updated Jun 18, 2026Jun 18, 2026

    • SLURM-SingleNode

      Public
      Python
      •0•0•0•0•Updated Jun 15, 2026Jun 15, 2026

    • context-specific-metabolic-modelling-gc

      Public
      Generating metabolic models for MKN-28 gastric cancer cell line infected with H. pylori using the context specific metabolic modelling
      Jupyter Notebook
      •0•0•0•0•Updated Jun 12, 2026Jun 12, 2026

    • fgmolprop

      Public
      Molecular property prediction using functional groups
      Python
      •0•13•0•5•Updated Jun 12, 2026Jun 12, 2026

    • pysmiles

      Public
      A lightweight python-only library for reading and writing SMILES strings
      Python
      •
      Apache License 2.0
      •25•0•0•0•Updated Jun 11, 2026Jun 11, 2026
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