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    27 repositories

    • quickstart-discngine-3decision

      Public
      AWS Quick Start Team
      HCL
      •
      Apache License 2.0
      •2•0•0•0•Updated Apr 24, 2026Apr 24, 2026

    • fpocket

      Public
      fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing…
      C
      •
      MIT License
      •86•464•52•6•Updated Mar 9, 2026Mar 9, 2026

    • 3decision_plugin_maestro

      Public
      Python
      •0•0•0•0•Updated Feb 6, 2026Feb 6, 2026

    • 3decision_plugin_chimerax

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Feb 2, 2026Feb 2, 2026

    • 3decision_plugin_pymol

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

    • Indigo

      Public
      Universal cheminformatics toolkit, utilities and database search tools
      C++
      •
      Apache License 2.0
      •123•0•0•0•Updated Jul 3, 2025Jul 3, 2025

    • biotite

      Public
      A comprehensive library for computational molecular biology
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •135•2•0•0•Updated Nov 18, 2024Nov 18, 2024

    • HELM2WebService

      Public
      Restful web service that exposes the functionalities of HELM2NotationToolkit.
      JavaScript
      •
      MIT License
      •4•0•0•0•Updated Oct 25, 2024Oct 25, 2024

    • molfile_plugin

      Public
      fork of VMD molfile plugin
      C
      •0•0•1•0•Updated Jul 23, 2024Jul 23, 2024

    • node-config-builder

      Public
      JavaScript
      •
      MIT License
      •3•0•0•3•Updated Apr 15, 2024Apr 15, 2024

    • angular-material-expansion-panel

      Public
      Material Design Expansion Panels for Angular Material
      JavaScript
      •
      MIT License
      •23•0•0•0•Updated Oct 30, 2023Oct 30, 2023

    • HELM2NotationToolkit

      Public
      HELM2NotationToolkit is the reference implementation of the new HELM 2 standard with support for ambiguous structures.
      Java
      •
      MIT License
      •10•0•0•0•Updated May 24, 2023May 24, 2023

    • api_python_3decision

      Public archive
      Small python wrapper for the 3decision REST API
      Python
      •
      MIT License
      •1•2•1•1•Updated Dec 9, 2022Dec 9, 2022

    • diataxis-documentation-framework

      Public
      "The Grand Unified Theory of Documentation" (David Laing) - a popular and transformative documentation authoring framework
      Python
      •35•0•0•0•Updated Aug 10, 2022Aug 10, 2022

    • chemspace_knime

      Public
      Knime Nodes & Workflows for Discngine Chemspace
      1•1•0•0•Updated Feb 11, 2022Feb 11, 2022

    • client_automation_example

      Public
      Example mashup application for TIBCO Spotfire® using the Discngine Connector JS API - built with Node.js.
      connectorspotfirediscngine
      connectorspotfirediscngine
      JavaScript
      •0•0•0•0•Updated Oct 4, 2021Oct 4, 2021

    • rdock_docker

      Public
      Docker build for rDock
      C++
      •1•0•0•0•Updated Jun 15, 2021Jun 15, 2021

    • 3d-editor

      Public
      Python
      •1•5•0•0•Updated Dec 3, 2020Dec 3, 2020

    • kinasebindingmode

      Public
      work on kinase binding mode paper using knowledge rather than plain ML
      PostScript
      •1•1•0•0•Updated Jun 16, 2020Jun 16, 2020

    • anarci

      Public
      ANARCI is a tool for numbering amino-acid sequences of antibody and T-cell receptor variable domains.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Mar 12, 2020Mar 12, 2020

    • dng_dl_speknn

      Public
      Jupyter Notebook
      •4•8•0•0•Updated Feb 21, 2020Feb 21, 2020

    • goccs

      Public
      goccs is an ion mobility collision cross section prediction software with binaries for all major platforms. CCS values are calculated in a few simple steps. No …
      Go
      •
      GNU General Public License v3.0
      •2•0•0•0•Updated Dec 20, 2019Dec 20, 2019

    • kinconform

      Public
      Machine learning approach to classifying kinase crystal structure conformations.
      OpenEdge ABL
      •3•0•0•0•Updated Nov 13, 2019Nov 13, 2019

    • kinometree

      Public
      HTML
      •7•2•0•0•Updated Jul 13, 2019Jul 13, 2019

    • openforcefield_examples

      Public
      A few examples and tests on openforcefield with rdkit
      Python
      •
      MIT License
      •0•1•0•0•Updated Jun 12, 2019Jun 12, 2019

    • rdkit_tethered_minimization

      Public
      Bits and pieces around rdkit
      Python
      •
      MIT License
      •5•3•3•0•Updated Jun 6, 2019Jun 6, 2019

    • angular-tileview

      Public archive
      A tile view that uses virtualisation to efficiently display large numbers of cells
      TypeScript
      •
      MIT License
      •11•0•0•0•Updated Mar 22, 2018Mar 22, 2018
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