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Category: Hints and Tutorials

Tutorials, Hints, Tips and Tricks

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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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Applescript Hints and Tutorials

Print Folder Contents Applescript

10 April 202326 October 2023 chris

I recently needed a list of all files in a particular folder, actually the folder contained sub-folders also containing files. This tedious task becomes trivial

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Applescript Hints and Tutorials

Comparing Version Numbers

10 April 202310 April 2023 chris

I’m in the process of updating iBabel and one of the things I’m adding is the option to use some of the newer tools now

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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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Hints and Tutorials Other Tips Science Apps

Cheminformatics on a Mac

6 April 20236 April 2023 chris

There have been some changes with Homebrew which have meant that a few of the scientific applications are no longer available so I’ve decided to

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Hints and Tutorials Jupyter Notebook

Using the Python 3 library FPsim2 for similarity searches

6 April 20236 April 2023 chris

FPsim2 is a new tool for fast similarity search on big compound datasets (>100 million) being developed at ChEMBL. It was developed as a Python3 library

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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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Hints and Tutorials Other Tips

LaTeX and MathML support in Pages and iBooks Author

13 March 202310 April 2023 chris

The latest version of Pages (version 6.1) and iBooks Author (version 2.0) include support for LaTeX and MathML, this is an interesting addition that will

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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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Applescript Hints and Tutorials

Search un1Chem from ChemDraw

12 March 202326 October 2023 chris

Un1Chem is a new web resource provided by the EBI, it is a ‘Unified Chemical Identifier’ system, designed to assist in the rapid cross-referencing of chemical

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