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    35 repositories

    • the-hub

      Public
      Displays all the public websites from the docking org
      JavaScript
      •0•0•0•0•Updated Aug 8, 2025Aug 8, 2025

    • cartblanche22

      Public
      A molecule shopping cart and ZINC-22 search tool
      JavaScript
      •0•0•16•0•Updated Jul 31, 2025Jul 31, 2025

    • SUBDOCK6

      Public
      Scripts for submitting LSD with dock6. Forked from https://github.com/docking-org/SUBDOCK
      Shell
      •0•0•0•0•Updated Jul 28, 2025Jul 28, 2025

    • dock3-release

      Public
      Submodules the exact repos used for building the current DOCK3 release provided on the license server
      Dockerfile
      •0•2•0•0•Updated Jul 21, 2025Jul 21, 2025

    • pydock3

      Public
      Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
      Fortran
      •
      Other
      •3•14•22•0•Updated Jul 21, 2025Jul 21, 2025

    • AMIS

      Public
      A Mouse Image Server
      JavaScript
      •2•1•0•13•Updated Apr 29, 2025Apr 29, 2025

    • legacy3

      Public
      These are scripts that were included in the DOCK3.7 release but have since been dropped from DOCK3.8. Medium term they will be integrated into pydock3. For now, we should continue to provide them until we are able to incorporate them into pydock
      Python
      •0•0•0•0•Updated Apr 14, 2025Apr 14, 2025

    • zinc22-3d

      Public
      Repository for scripts relating to the dock3 ligand pipeline- the creation of db2 files. Depends on commercial software (sold separately from their respective vendors)
      Python
      •1•2•0•0•Updated Apr 11, 2025Apr 11, 2025

    • ChemInfTools

      Public
      A collection of small scripts and utilities that would otherwise float around in other repositories
      Python
      •12•15•0•0•Updated Apr 4, 2025Apr 4, 2025

    • Check-Website-Status

      Public
      Checks the status of all functioning websites under the Irwin Lab
      Python
      •0•0•0•0•Updated Mar 7, 2025Mar 7, 2025

    • transportal

      Public
      Transportal
      Python
      •4•1•0•3•Updated Mar 4, 2025Mar 4, 2025

    • zinc22-2d

      Public
      2d preprocessing scripts for zinc22
      PLpgSQL
      •
      BSD 3-Clause "New" or "Revised" License
      •2•2•0•0•Updated Aug 20, 2024Aug 20, 2024

    • dude-z-benchmark

      Public
      Shell
      •0•3•0•0•Updated May 22, 2024May 22, 2024

    • DUDEZ

      Public
      Python
      •
      MIT License
      •0•2•0•0•Updated May 16, 2024May 16, 2024

    • build-3d-tools

      Public
      Shell
      •0•1•0•0•Updated Feb 20, 2024Feb 20, 2024

    • SUBDOCK

      Public
      sub-repository for SUBDOCK, so we can make it public. Interface to queuing systems. Used beyond DOCK.
      Shell
      •5•0•0•0•Updated Dec 29, 2023Dec 29, 2023

    • awsdock-scripts

      Public
      Shell
      •
      Other
      •0•0•0•0•Updated Sep 18, 2023Sep 18, 2023

    • zinc22-3d-submit

      Public
      Shell
      •2•0•1•0•Updated Sep 5, 2023Sep 5, 2023

    • Advisor-Batch-Query-Python-Script

      Public
      Python
      •1•1•0•0•Updated Aug 10, 2023Aug 10, 2023

    • spack

      Public
      A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
      Python
      •
      Other
      •2.4k•0•0•0•Updated Jul 16, 2023Jul 16, 2023

    • docktop

      Public
      Fetch top scoring poses from DOCK results!
      Python
      •1•0•0•0•Updated May 26, 2023May 26, 2023

    • Synt-On

      Public
      Open-source tool for synthons-based library design.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •24•0•0•0•Updated May 20, 2022May 20, 2022

    • ZINC21-Tools

      Public
      Python
      •1•1•0•0•Updated Mar 29, 2022Mar 29, 2022

    • open-data-registry

      Public
      A registry of publicly available datasets on AWS
      Python
      •
      Apache License 2.0
      •1.1k•0•0•0•Updated Feb 4, 2019Feb 4, 2019

    • OICR-ZINC

      Public
      Exported files from ZINC for use in OICR ICGC DCC and Collaboratory
      Python
      •3•1•0•0•Updated Mar 6, 2018Mar 6, 2018

    • rdkit

      Public
      The official sources for the RDKit library
      C++
      •
      Other
      •937•0•0•0•Updated Nov 15, 2017Nov 15, 2017

    • StarCluster

      Public
      StarCluster is an open source cluster-computing toolkit for Amazon's Elastic Compute Cloud (EC2).
      Python
      •
      GNU Lesser General Public License v3.0
      •307•0•0•0•Updated Oct 4, 2017Oct 4, 2017

    • openfda

      Public
      openFDA is a research project to provide open APIs, raw data downloads, documentation and examples, and a developer community for an important collection of FDA public datasets.
      Python
      •
      Creative Commons Zero v1.0 Universal
      •149•0•0•0•Updated Jan 12, 2016Jan 12, 2016

    • aggregator-comparor

      Public
      An example of a simple chemoinformatics-based website using Flask, SQLAlchemy, and RDAlchemy
      JavaScript
      •
      MIT License
      •3•0•0•0•Updated Apr 14, 2015Apr 14, 2015

    • ipython-hydra

      Public
      Set of scripts to automatically launch iptyhon notebooks for each user who hits the page.
      Shell
      •11•0•0•0•Updated Jul 11, 2014Jul 11, 2014