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Category: Other Tips

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Data Analysis Tools Other Tips Reviews Science Apps

Stardrop update

25 March 20236 May 2023 chris

StarDrop is an application from Optibrium that was designed to aid decision making for scientists involved in drug discovery.  Virtual Library Enumeration  The Nova module allows

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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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Hints and Tutorials Other Tips Vortex Scripts

A workflow for docking/virtual screening 2

11 March 20234 February 2026 chris

In the previous workflow I described docking a set of ligands with known activity into a target protein, in this workflow we will be using a set

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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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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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  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    RDKit Updated

    An update to RDKit has been released 2026_03_1 (Q1 2026). Highlights A significant number of known SMILES canonicalization problems were resolved. It's now possible to provide your own matching...
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    RSC CICAG Chemical Structure Representations Meeting 2026
    Burlington House, London, UK
    Wednesday 8th April
    registrations.hg3conferences.co.uk/hg3/frontend...
    Fabulous line up of speakers.
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    Uniprot ID to target name and bio activities

    Sometimes target identification studies can just turn up a list of Uniprot IDs, whilst there are a number of places you can go to find out more information I...
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    WWDC26

    Apple have announced that WWDC26 will take place on June 8-12, 2026. You can follow on the Apple Developer app, Apple website, and YouTube channel....
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    Running Qwen3.5-397B on a M3 MacBook Pro

    A while back Apple published a paper entitled LLM in a flash: Efficient Large Language Model Inference with Limited Memory [DOI] This paper tackles the challenge of...

    https://macinchem.org/2026/03/22/running-qwen3-5-397b-on-a-m3-macbook-pro/
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