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    32 repositories

    • Lilly-Medchem-Rules

      Public
      Implementation of Lilly Medchem Rules - J Med Chem 2012
      C++
      •
      Other
      •29•0•0•0•Updated Nov 14, 2024Nov 14, 2024

    • decoupler-py

      Public
      Python package to perform enrichment analysis from omics data.
      Python
      •
      GNU General Public License v3.0
      •25•0•0•0•Updated Nov 11, 2024Nov 11, 2024

    • NP-Classifier

      Public
      HTML
      •
      MIT License
      •17•0•0•1•Updated Oct 28, 2024Oct 28, 2024

    • cmapPy

      Public
      Assorted tools for interacting with .gct, .gctx files and other Connectivity Map (Broad Institute) data/tools
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •76•0•0•1•Updated Oct 21, 2024Oct 21, 2024

    • Chemformer

      Public
      Python
      •
      Apache License 2.0
      •37•0•0•0•Updated Sep 2, 2024Sep 2, 2024

    • pytorch_geometric

      Public
      Graph Neural Network Library for PyTorch
      Python
      •
      MIT License
      •3.7k•0•0•0•Updated Jul 1, 2024Jul 1, 2024

    • aizynthfinder

      Public
      A tool for retrosynthetic planning
      Python
      •
      MIT License
      •135•0•0•0•Updated May 30, 2024May 30, 2024

    • crem

      Public
      CReM: chemically reasonable mutations framework
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •38•0•0•0•Updated Apr 18, 2024Apr 18, 2024

    • anagramr

      Public
      R based anagram code
      Python
      •1•0•0•0•Updated Mar 14, 2024Mar 14, 2024

    • rd_filters

      Public
      A script to run structural alerts using the RDKit and ChEMBL
      Python
      •
      MIT License
      •37•0•0•0•Updated Feb 29, 2024Feb 29, 2024

    • DIG

      Public
      A library for graph deep learning research
      Python
      •
      GNU General Public License v3.0
      •284•0•0•0•Updated Dec 22, 2023Dec 22, 2023

    • chemprop

      Public
      Message Passing Neural Networks for Molecule Property Prediction
      Python
      •
      MIT License
      •591•0•0•0•Updated Dec 15, 2023Dec 15, 2023

    • REINVENT4

      Public
      A molecular design AI tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
      Apache License 2.0
      •91•0•0•0•Updated Oct 25, 2023Oct 25, 2023

    • exmol

      Public
      Explainer for black box models that predict molecule properties
      Jupyter Notebook
      •
      MIT License
      •42•0•0•0•Updated Oct 6, 2023Oct 6, 2023

    • mol_opt

      Public
      Python
      •
      MIT License
      •39•0•0•0•Updated Jul 20, 2023Jul 20, 2023

    • pretrain-gnns

      Public
      Strategies for Pre-training Graph Neural Networks
      Python
      •
      MIT License
      •163•0•0•0•Updated Jul 10, 2023Jul 10, 2023

    • nbautoexport

      Public
      Automatically export Jupyter notebooks to various file formats (.py, .html, and more) on save.
      Python
      •
      MIT License
      •9•0•0•0•Updated Mar 7, 2023Mar 7, 2023

    • learning-to-split

      Public
      Learning to Split for Automatic Bias Detection
      Python
      •
      MIT License
      •6•0•0•0•Updated Sep 14, 2022Sep 14, 2022

    • Reinvent

      Public
      Python
      •
      Apache License 2.0
      •110•0•0•0•Updated Aug 1, 2022Aug 1, 2022

    • pyg_chemprop

      Public
      A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
      Jupyter Notebook
      •
      MIT License
      •6•0•0•0•Updated Jun 23, 2022Jun 23, 2022

    • Looker_Custom_Viz_Dev

      Public archive
      develop a development environment for custom visualization in Looker
      TypeScript
      •
      MIT License
      •1•0•0•0•Updated May 25, 2022May 25, 2022

    • company_images

      Public
      images for looker dashboards
      0•0•0•0•Updated Feb 9, 2022Feb 9, 2022

    • hyperfoods

      Public
      HTML
      •2•0•0•0•Updated Oct 1, 2021Oct 1, 2021

    • test_repo

      Public
      1•0•8•1•Updated Sep 27, 2021Sep 27, 2021

    • synergy

      Public
      Python library for calculting synergy of drug combinations using several drug synergy frameworks
      Python
      •
      GNU General Public License v3.0
      •6•0•0•0•Updated Jun 29, 2021Jun 29, 2021

    • Meta-MGNN

      Public
      Few-Shot Graph Learning for Molecular Property Prediction
      Python
      •31•0•0•0•Updated Apr 20, 2021Apr 20, 2021

    • pyensembl

      Public
      Python interface to access reference genome features (such as genes, transcripts, and exons) from Ensembl
      Python
      •
      Apache License 2.0
      •67•0•0•0•Updated Apr 8, 2021Apr 8, 2021

    • matchmaker

      Public
      Initial Commit
      Python
      •
      MIT License
      •10•0•0•0•Updated Feb 24, 2021Feb 24, 2021

    • KGNN-1

      Public
      Source Code for IJCAI'20 "KGNN: Knowledge Graph Neural Network for Drug-Drug Interaction Prediction"
      Python
      •
      MIT License
      •36•0•0•0•Updated Feb 11, 2021Feb 11, 2021

    • cormorant

      Public
      Codebase for Cormorant Neural Networks
      Python
      •
      Other
      •11•0•0•0•Updated Dec 16, 2020Dec 16, 2020