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    30 repositories

    • zinc22-3d

      Public
      Repository for scripts relating to the dock3 ligand pipeline- the creation of db2 files.
      Python
      •1•0•0•0•Updated Nov 15, 2024Nov 15, 2024

    • AMIS

      Public
      A Mouse Image Server
      JavaScript
      •2•1•0•13•Updated Oct 28, 2024Oct 28, 2024

    • cartblanche22

      Public
      A molecule shopping cart and ZINC-22 search tool
      JavaScript
      •0•0•13•0•Updated Oct 23, 2024Oct 23, 2024

    • zinc22-2d

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

    • pydock3

      Public
      Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
      Fortran
      •
      Other
      •3•11•22•1•Updated Jun 13, 2024Jun 13, 2024

    • dude-z-benchmark

      Public
      Shell
      •0•2•0•0•Updated May 22, 2024May 22, 2024

    • DUDEZ

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated May 16, 2024May 16, 2024

    • build-3d-tools

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

    • transportal

      Public
      Transportal
      Python
      •5•1•0•3•Updated Feb 7, 2024Feb 7, 2024

    • SUBDOCK

      Public
      sub-repository for SUBDOCK, so we can make it public
      Shell
      •3•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
      •0•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
      •2.3k•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

    • ChemInfTools

      Public
      A collection of small scripts and utilities that would otherwise float around in other repositories
      Python
      •10•13•0•0•Updated Sep 8, 2022Sep 8, 2022

    • Synt-On

      Public
      Open-source tool for synthons-based library design.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •23•0•0•0•Updated May 20, 2022May 20, 2022

    • ZINC21-Tools

      Public
      Python
      •1•0•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
      •917•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
      •881•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
      •308•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
      •134•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
      •10•0•0•0•Updated Jul 11, 2014Jul 11, 2014

    • smilite

      Public
      A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
      Python
      •
      GNU General Public License v3.0
      •33•2•0•0•Updated Apr 10, 2014Apr 10, 2014

    • smart-proxy

      Public
      RESTful proxies for DNS, DHCP, TFTP, BMC and Puppet
      Ruby
      •
      GNU General Public License v3.0
      •222•0•0•0•Updated Mar 17, 2014Mar 17, 2014

    • fuse-rsync

      Public
      A FUSE filesystem that lets you mount remote rsync modules
      Python
      •
      MIT License
      •12•0•0•0•Updated Jan 9, 2014Jan 9, 2014

    • puppet-module-nfs

      Public
      Puppet module for automagic set up of up nfs servers and clients. Storeconfigs is used for propogating configs to clients. Optional nfs4-support.
      Puppet
      •102•0•0•0•Updated Aug 29, 2013Aug 29, 2013

    • pychembl

      Public
      python/SQLAlchemy interface for EBI's ChEMBL database
      Python
      •6•0•0•0•Updated Nov 21, 2011Nov 21, 2011