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Month: March 2023

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Data Analysis Tools Hints and Tutorials

Knime Tutorial

4 March 202315 April 2023 chris

This tutorial was kindly provided by Greg a Macinchem reader. OVERVIEW AND APPLICATION OF KNIME AND CDKDescUI.jar KNIME1, the Konstanz Information Miner, is a visual platform

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Macinchem Blog Reviews Science Apps Software Reviews

ChemDoodle Review

4 March 202311 May 2023 chris

ChemDoodle 3.0 from iChemLabs is the latest update of a chemical drawing package that also provides for support for many other types of chemical data such

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Hints and Tutorials Macinchem Blog Reviews Software Reviews

ChemDoodle Web Components

4 March 202312 April 2023 chris

Introduction and Background ChemDoodle Web Components are pure javascript objects derived from ChemDoodle™ to solve common chemistry related tasks on the web. These components are powerful,

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Macinchem Blog

InChi Survey

4 March 202331 July 2023 chris

The InChi group are running a short survey to find out more about the use. It would be really helpful if you have 2-3 mins

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Posts pagination

Previous 1 … 10 11

  • View post by on Bluesky

    @macinchem.bsky.social 22 hours

    Using t-SNE to provide an interactive visualisation

    t-distributed stochastic neighbor embedding (t-SNE) is a statistical method for visualizing high-dimensional data by giving each datapoint a location in...
  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    SpaceLightN

    SpaceLightN is a command line tool from Prof. Rarey (University of Hamburg) for similarity-based virtual screening in large combinatorial fragment spaces. It utilizes well-known fingerprints methods such as the...

    https://macinchem.org/2026/03/02/spacelightn/
  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    Apply to lead a strategic research lab dedicated to fundamental artificial intelligence (AI) development. 

    https://macinchem.org/2026/03/02/apply-to-lead-a-strategic-research-lab-dedicated-to-fundamental-artificial-intelligence-ai-development/
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    Fortran on a Mac

    I've updated the Fortran on a Mac page https://macinchem.org/fortran-on-a-mac/ Now includes gcc-15.2-mx-bin.tar.gz, gfortran-15.2-mx-bin.tar.gz (gfortran only), updated Jan 2026 (Tahoe — Apple...

    https://macinchem.org/2026/02/28/fortran-on-a-mac-3/
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    CHEMBL2ML

    An interesting web app that fetches ChEMBL bioactivity data for a target (via UniProt ID), computes molecular descriptors, and trains a simple predictive model (regression, with an optional classification fallback)....

    https://macinchem.org/2026/02/28/chembl2ml/

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