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    24 repositories

    • quickstart-discngine-3decision

      Public
      AWS Quick Start Team
      HCL
      •
      Apache License 2.0
      •2•0•0•1•Updated Jan 2, 2025Jan 2, 2025

    • biotite

      Public
      A comprehensive library for computational molecular biology
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •103•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

    • OCI_ComputeCapacityReport

      Public
      how to verify the availability of a compute shape within a specific region
      Python
      •
      MIT License
      •5•0•0•0•Updated Sep 13, 2024Sep 13, 2024

    • 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 to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket …
      C
      •
      MIT License
      •62•310•45•3•Updated Sep 9, 2024Sep 9, 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
      •7•0•0•3•Updated Apr 15, 2024Apr 15, 2024

    • angular-material-expansion-panel

      Public
      Material Design Expansion Panels for Angular Material
      JavaScript
      •
      MIT License
      •25•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
      •7•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
      •38•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
      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 installation is required!
      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
      •4•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