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Category: Other Tips

Other tips or tutorials

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Hints and Tutorials Other Tips

Downloading from PDB using Python

11 March 202312 April 2023 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 Science Apps

ChemDraw Advanced User tips

9 March 202324 May 2023 chris

If you are a regular user of ChemDraw you may be aware of the keyboard shortcuts that enable to quickly enter chemical structures.In fact there

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Applescript Hints and Tutorials Other Tips

Combining PDFs using an Automator Workflow

6 March 202318 May 2023 chris

Today I was sent a license agreement as a 6 page pdf file, I was asked to sign the document and send it back. All

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Hints and Tutorials Other Tips

Preview Tips

6 March 202311 May 2023 chris

PDF seems to have become the standard for online distribution of publications, this is despite many obvious limitations. In particular from the point of view

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Hints and Tutorials Other Tips Vortex Scripts

Options for Clustering large datasets of Molecules

5 March 202310 April 2025 chris

Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that

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Hints and Tutorials Other Tips

Useful Unix commands

18 February 202321 April 2023 chris

I’m regularly handling very large files containing millions for chemical structures and whilst BBEdit is my usual tool for editing text files in practice it

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    CNotebook integrating OpenEye toolkits into Jupyter

    CNotebook provides chemistry visualization for Jupyter Notebooks and Marimo using the OpenEye Toolkits. Import the package and your molecular data will...

    CNotebook integrating OpenEye toolkits into Jupyter

    CNotebook provides chemistry visualization for Jupyter Notebooks and Marimo using the OpenEye Toolkits. Import the package and your molecular data will automatically render as chemical structures without additional configuration. Supports...

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    Cambridge Cheminformatics Meeting

    The next Cambridge Cheminformatics meeting is on 18 February 2026, 4-5.30pm UK time, Hybrid (at the CCDC on Union Road, Cambridge/via Zoom) More details of the meetings can be...

    Cambridge Cheminformatics Meeting

    The next Cambridge Cheminformatics meeting is on 18 February 2026, 4-5.30pm UK time, Hybrid (at the CCDC on Union Road, Cambridge/via Zoom) More details of the meetings can be found...

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    Visual Studio Code extension that renders SMILES strings

    MolView - SMILES Preview is a Visual Studio Code extension that renders SMILES (Simplified Molecular Input Line Entry System) strings as...

    Visual Studio Code extension that renders SMILES strings

    MolView - SMILES Preview is a Visual Studio Code extension that renders SMILES (Simplified Molecular Input Line Entry System) strings as molecular structure diagrams on hover. This means that you...

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    Scientific software sustainability fund macinchem.org/2026/01/29/s...

    Software sustainability fund – Macs in Chemistry

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    Storing Vortex scripts outside the Vortex file system. macinchem.org/2026/01/28/s...

    Storing Vortex scripts outside the Vortex file system – Macs in Chemistry

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