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Category: Hints and Tutorials

Tutorials, Hints, Tips and Tricks

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Hints and Tutorials Vortex Scripts

Vortex script for flexible search using Un1chem

11 March 202312 April 2023 chris

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

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Hints and Tutorials Vortex Scripts

Vortex script for Getting UniChem data from ChEMBL

11 March 202312 April 2023 chris

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

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Hints and Tutorials Vortex Scripts

Vortex script to flag potential aggregators

11 March 20235 May 2023 chris

Promiscuous inhibition caused by small molecule aggregation is a major source of false positive results in high-throughput screening. To mitigate this, use of a nonionic

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Hints and Tutorials Vortex Scripts

Importing Open Source Malaria Project data into Vortex

11 March 202311 May 2023 chris

The Open Source Malaria project is trying a different approach to curing malaria. Guided by open source principles, everything is open and anyone can contribute. To date

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Data Analysis Tools Hints and Tutorials Vortex Scripts

Vortex scripting literature searches

11 March 202331 July 2023 chris

Whilst most of the Vortex scripts mentioned on this site to date involve chemical structures we should not forget that Vortex is an excellent general

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Hints and Tutorials Vortex Scripts

Vortex script for Substructure searching very large compound collections.

11 March 202312 April 2023 chris

In an earlier script I described the use of the ability to script multiple sub-structure searches using SMARTS. There are many occasions when this sort

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Hints and Tutorials Vortex Scripts

Vortex script for Accessing ChEMBL web services

11 March 202311 May 2023 chris

ChEMBL is a manually curated chemical database of bioactive molecules . It is maintained by the European Bioinformatics Institute (EBI), of the European Molecular Biology Laboratory

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Hints and Tutorials Vortex Scripts

Vortex script for Matching muliple SMARTS queries such as PAINS

11 March 202312 April 2023 chris

One of the really neat features of the latest version of Vortex (> build 29622) is the ability to script multiple sub-structure searches using SMARTS.

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Hints and Tutorials Vortex Scripts

Displaying web pages in Vortex

11 March 202315 May 2023 chris

Well things can change quickly at times, in the last tutorial I wrote.. Vortex has a limited capacity to render HTML, it is however a

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Hints and Tutorials Vortex Scripts

Adding images to Vortex

11 March 20232 June 2023 chris

Vortex has a limited capacity to render HTML, it is however a very limited ability so there is no support for javascript or CSS but

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  • View post by on Bluesky

    @macinchem.bsky.social 2 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 3 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 5 days

    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/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    RSC CICAG Chemical Structure Representations Meeting 2026 

    This meeting will be held at Burlington House, London, UK on Wednesday 8th April 2026. A one-day conference on Chemical Structure...
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