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Category: Macinchem Blog

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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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Macinchem Blog

Sheffield 9th Conference on Cheminformatics 

16 March 202322 May 2023 chris

The Sheffield Conference on Cheminformatics is always one of the highlights of the calendar, it will be held at The Edge, University of Sheffield, UK,

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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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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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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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Macinchem Blog

MayaChemTools updated

16 February 202313 April 2023 chris

More updates to the superb MayaChemTools. A new command line script named PyMOLExtractSelection.py to extract an arbitrary PyMOL selection from a macromolecule and write it out to a

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Fortran on a Mac Macinchem Blog

LFortran

16 February 202316 February 2023 chris

LFortran is a modern open-source (BSD licensed) interactive Fortran compiler built on top of LLVM. It can execute user’s code interactively to allow exploratory work

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    Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.

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    This looks interesting, binding free energy calculations macinchem.org/2025/09/29/b...

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    BindFlow

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