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Category: Vortex Scripts

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Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Uniprot ID to target name and bio activities

26 March 202626 March 2026 chris

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

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Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog Vortex Scripts

Using t-SNE and Vortex to provide an interactive visualisation

4 March 20264 March 2026 chris

t-distributed stochastic neighbor embedding (t-SNE) is a statistical method for visualizing high-dimensional data by giving each datapoint a location in a two or three-dimensional map. Whilst there are

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Hints and Tutorials Macinchem Blog Vortex Scripts

Vortex script using BioTransformer

22 February 202622 February 2026 chris

Prediction of the metabolism of small molecules is very challenging and so having a variety of different tools is always useful. I’ve previously written Vortex

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Hints and Tutorials Jupyter Notebook Macinchem Blog Uncategorised Vortex Scripts

PROTAC-Splitter: A Machine Learning Framework for Automated Identification of PROTAC Substructures

11 February 202614 February 2026 chris

PROteolysis TArgeting Chimeras (PROTACs) technology provides an alternative to module biological function by specially using the ubiquitin proteasome system to induce degradation of the target

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Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Storing Vortex scripts outside the Vortex file system

28 January 202628 January 2026 chris

At least on a Mac the default place to store Vortex scripts is in the vortex folder ~/vortex/scripts Any folder/scripts you put in the vortex/scripts

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Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Vortex script for Hit expansion

9 December 20259 December 2025 chris

One of the frequent situations after running a screen is you have a list of hits and you want to select related analogues to explore

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Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Selecting random clusters from a large dataset in Vortex

18 July 2025 chris

When making selections from large datasets it is worth mentioning that as datasets get larger a simple random selection is often the best (and quickest)

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Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Vortex script to change display of workspace

18 May 20255 June 2025 chris

Sometimes when you import a dataset into a Vortex workspace the default display can be not ideal. For example I imported this CDK7 dataset from

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Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Using JDBC with Vortex

24 April 202524 April 2025 chris

JDBC, which stands for Java Database Connectivity, is a Java API that allows Java applications to interact with relational databases. There are JDBC drivers for most

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Hints and Tutorials Macinchem Blog Vortex Scripts

Uniprot to PDB id Vortex script

13 April 202513 April 2025 chris

The previous scripts have allowed the user to get more information about a PDB entry and to import the ligand structures. This script allows the

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  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    Mole2D molecule drawing package

    Mole2D is a lightweight molecule drawing package written in Python and PyQt6. All code is on GitHub https://github.com/sfmlab/mole2d and it requires RDKit and PyQt6.. PubChem lookup...

    https://macinchem.org/2026/03/31/mole2d-molecule-drawing-package/
  • View post by on Bluesky

    @macinchem.bsky.social 6 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 7 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 1 week

    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....
Last updated 10 minutes ago

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  • Mole2D molecule drawing package
  • RDKit Updated
  • Uniprot ID to target name and bio activities
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