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Tag: vortex

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Hints and Tutorials Vortex Scripts

Vortex Dealing with Greek characters in column names

11 March 20238 June 2023 chris

Just a quick tip. Sometimes I have a column in a Vortex workspace that I want to access via script where the title is something

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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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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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Posts pagination

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  • View post by on Bluesky

    @macinchem.bsky.social 17 hours

    Looks interesting www.ukri.org/news/ukri-la...
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    ChemDoodle 2D v12.11 Update Available

    Version 12.11.0 is a feature update for ChemDoodle 2D. Major features include a function to generate text descriptions of figures, a fully native file chooser, improved MRV file...

    https://macinchem.org/2026/06/19/chemdoodle-2d-v12-11-update-available/
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    molar_vis — a modern molecular viewer in pure Rust

    There are a number of molecular visualisation tools available (many are now showing their age), but this looks an interesting addition A...
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    UCSF ChimeraX version 1.12 has been released

    The latest upsdate of the popular Biomolecular visualisation tool ChimeraX has been releasded https://www.rbvi.ucsf.edu/chimerax/download.html This update includes -...

    https://macinchem.org/2026/06/14/ucsf-chimerax-version-1-12-has-been-released/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    PyChem-Pro

    I just stumbled across this when looking for something else. It looks very interesting A pure-Python desktop application and library for chemistry and cheminformatics — molecular visualization, SMILES parsing,...

    https://macinchem.org/2026/06/11/pychem-pro-2/

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  • molar_vis — a modern molecular viewer in pure Rust
  • UCSF ChimeraX version 1.12 has been released
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