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Category: Macinchem Blog

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Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog Other Tips

Datamol.io

11 April 202311 April 2023 chris

In a recent post Pat Walters highlighted the use of molfeat in a google colab notebook https://colab.research.google.com/github/PatWalters/practicalcheminformaticstutorials/blob/main/mlmodels/QSARin8lines.ipynb. I thought I’d also mention other tools available from

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Hints and Tutorials Macinchem Blog Other Tips

Codon a high-performance Python compiler

7 April 20237 April 2023 chris

Codon is a high-performance Python compiler that compiles Python code to native machine code without any runtime overhead. Typical speedups over Python are on the

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Macinchem Blog

AutoCAD and Maya updated to support Apple Silicon

2 April 202311 April 2023 chris

In a blog post Autodesk announced an update to AutoCAD with support for Apple Silicon https://blogs.autodesk.com/autocad/autocad-2024-mac/ >For the first time, AutoCAD for Mac 2024 and

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Hints and Tutorials Jupyter Notebook Macinchem Blog

Download multiple PDB files using a Jupyter notebook

1 April 202322 January 2024 chris

The RCSB Protein Data Bank is an absolutely invaluable resource that provides archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps scientists

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Macinchem Blog Reviews Science Apps Software Reviews

Review of MOE 2018.01

22 March 20231 April 2023 chris

The 2018.01 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes. Mac OSX 10.6 and Windows XP

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Macinchem Blog Science Apps

Jazzy a Python library to calculate a set of atomic/molecular descriptors

22 March 20231 April 2023 chris

Just spotted a very interesting paper “Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules”  DOI.  Jazzy is a Python library that

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Macinchem Blog

UK-QSAR Spring 2023 meeting

20 March 20231 April 2023 chris

Thursday 20th April 2023 / 9:00 AM – 17:00 PM / Wellcome Genome Campus, Hinxton, Cambridgeshire The Spring UKQSAR & Cheminformatics Group Meeting will be

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Macinchem Blog Science Apps

Vienna Ab initio Simulation Package (VASP) on Apple Silicon

17 March 20238 June 2023 chris

The Vienna Ab initio Simulation Package, better known as VASP, has been compiled on Apple Silicon. The instructions can be found on GitHub https://gist.github.com/janosh/a484f3842b600b60cd575440e99455c0 The

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Macinchem Blog Science Apps

ChimeraX 1.5

16 March 20235 May 2023 chris

Available for download https://www.rbvi.ucsf.edu/chimerax/download.html Open the downloaded DMG file and drag ChimeraX to your Applications folder. Includes native versions for M2, M1 and Intel Macs.

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Data Analysis Tools Macinchem Blog Science Apps

Gephi 0.10 released

16 March 202321 June 2023 chris

Gephi 0.10.0 is here! Download it from https://gephi.org, now supports Apple Silicon, It loads much faster and complex operations such as layouts run smoother. Gephi is

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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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