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Category: Data Analysis Tools

A listing of data analysis tools

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Data Analysis Tools Macinchem Blog Science Apps

pro Fit data analysis

16 March 202325 May 2023 chris

pro Fit, a macOS application for curve fitting (linear and nonlinear regression), plotting, and data analysis for macOS. It runs natively on both Apple Silicon

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Data Analysis Tools Hints and Tutorials Reviews Science Apps Software Reviews

A Review of Instant JChem

13 March 202310 April 2023 chris

ChemAxon are a software company that produce a variety of cheminformatics applications and software development modules. A key driver for development has been maintaining portability among

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Data Analysis Tools Reviews Science Apps Software Reviews

Application Review: DataGraph (formally known is DataPlot)

11 March 20237 May 2023 chris

At the recent WWDC 2006 there was a discussion about the need for a simple 2D plotting tool, David Adalsteinsson the author of the scientific

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Data Analysis Tools Other Tips

Virtual screening/Docking workflow

11 March 20234 February 2026 chris

Whilst high-throughput screening (HTS) has been the starting point for many successful drug discovery programs the cost of screening, the lack of accessibility of a

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Data Analysis Tools Hints and Tutorials Vortex Scripts

Vortex scripting literature searches

11 March 202331 July 2023 chris

Whilst most of the Vortex scripts mentioned on this site to date involve chemical structures we should not forget that Vortex is an excellent general

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Data Analysis Tools Macinchem Blog Science Apps Spectroscopy

MZmine is an open-source project for mass-spectrometry data processing

8 March 202325 May 2023 chris

Just came across this project, MZmine is an open-source project delivering a graphical, interactive software for mass-spectrometry data processing. Available on GitHub https://github.com/mzmine

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Data Analysis Tools Macinchem Blog Science Apps

StarDrop Updated

7 March 20235 May 2023 chris

StarDrop 7.4. This latest release contains several new features. https://optibrium.com/downloads/StarDrop%207.4%20Quick%20Start%20Guide.pdf Core Application​: * Added the ability to colour StarDrop data sets based on property values

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Data Analysis Tools Hints and Tutorials Vortex Scripts

Calculating molecular properties using the ChemAxon cxcalc

4 March 202325 April 2023 chris

ChemAxon’s Calculator (cxcalc) is a really useful command line program in Marvin Beans and JChem that performs chemical calculations using calculator plugins. There are a

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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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Data Analysis Tools Macinchem Blog Reviews Software Reviews

A Review of DataWarrior

21 February 202321 February 2023 chris

DataWarrior is a data analysis tool that understands chemistry, it provides an efficient way to search, sort and analyse structure-activity data. DataWarrior was developed at Actelion

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Posts pagination

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  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    Vibe-coding: Structure Lens

    Nathan Brown posted an interesting snippet on LinkedIn I vibe-coded a chemistry app last weekend. It started as a curiosity, but it’s turned out to be a useful little...
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    VIBE-QC: an open-source, general-purpose electronic-structure code

    Another example of vibe-coded chemistry software. We present VIBE-QC, a general-purpose open-source electronic-structure code...

    https://macinchem.org/2026/11/10/vibe-qc-an-open-source-general-purpose-electronic-structure-code/
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    ChemDoodle 3D updated

    iChemLabs have just announced a version 8 of ChemDoodle 3D software. This update is free for all ChemDoodle subscriptions, Lifetime and Site licenses. Licenses are as little as $29,...

    https://macinchem.org/2026/11/09/chemdoodle-3d-updated/
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    More on web browser extensions

    I recently published two Compound Lookup extensions for Safari and Chrome both of which have been downloaded over 100 times. They allow you so select a drug name in...
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    Cambridge Cheminformatics Network meeting

    The next Cambridge Cheminformatics Network Meeting is 11 November 2026, 4pm UK time at Cambridge Crystallographic Data Centre, Cambridge, UK and Online (Hybrid...
Last updated 10 minutes ago

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  • ChemDoodle 3D updated
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