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Category: Hints and Tutorials

Tutorials, Hints, Tips and Tricks

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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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Hints and Tutorials Vortex Scripts

Implementing a CNS penetration algorithm in Vortex

11 March 202312 April 2023 chris

It is clear from many publications that a number of physicochemical properties influence central nervous system (CNS) penetration and it is often possible to play

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Hints and Tutorials Vortex Scripts

Using Un1Chem from within Vortex

11 March 20236 April 2023 chris

Un1Chem is a new web resource provided by the EBI, it is a ‘Unified Chemical Identifier’ system, designed to assist in the rapid cross-referencing of chemical

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Hints and Tutorials Vortex Scripts

Using MOE to dock ligands selected in Vortex

11 March 202329 June 2023 chris

One of the new features in the latest version of MOE from Chemical Computing Group is the Listener. The MOE socket listener provides an alternative to MOE/web

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Hints and Tutorials Vortex Scripts

Vortex script using predictive models on OCHEM

11 March 202312 May 2023 chris

About OCHEM OCHEM is a free open access site of annotated models and chemical data. OCHEM contains 1831772 experimental records for about 477 properties collected from

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Hints and Tutorials Vortex Scripts

Vortex using MOE listener

11 March 20237 May 2023 chris

One of the new features in the latest version of MOE from Chemical Computing Group is the Listener. The MOE socket listener provides an alternative to MOE/web

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Hints and Tutorials Vortex Scripts

Vortex Script Interacting with MOE using SOAP

11 March 202311 October 2023 chris

In a earlier script we looked at using the command line tool sddesc from Chemical Computing Group to calculate a number of molecular descriptors and then import them

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Hints and Tutorials Vortex Scripts

Vortex script using Using OpenBabel fastsearch

11 March 202321 May 2024 chris

One thing I’ve needed to do a couple of times recently is give an idea of how many similar compounds are available to the set

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Hints and Tutorials Vortex Scripts

Vortex and Json import

11 March 202315 May 2023 chris

In a previous tutorial we made use of the Virtual Computational Chemistry Laboratory web service to calculate aLogP and LogS, both these results were returned in a

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  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    September Meetings

    If you are coming to the 9th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry meeting in Cambridge 2-4 September 2026. You might also be interested in the Cambridge Cheminformatics...

    https://macinchem.org/2026/05/11/september-meetings/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    OpenBind’s First Data and Model Release

    Lack of data has hampered the building of models to accurately predict binding affinity so I'm sure everyone is super excited to see the first tranche of data from...

    https://macinchem.org/2026/05/07/openbinds-first-data-and-model-release/
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    @macinchem.bsky.social 2 weeks

    Quantum Computing in Chemistry Conference

    RSC CICAG Quantum Computing in Chemistry: Current Capabilities and the Road to UtilityThursday 19th November 2026, Burlington House, London, UK...
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    nanoFold a Protein Folding Data-Efficiency Competition

    An interesting way to look for better biological foundation models. The core bet is simple: biological data is expensive. Text and image models...

    https://macinchem.org/2026/04/29/nanofold-a-protein-folding-data-efficiency-competition/
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    PyChem-Pro

    I've just added PyChem-Pro to the list of cheminformatics toolkits https://macinchem.org/2023/02/17/open-source-cheminformatics-toolkits/ PyChem is a desktop chemistry application and Python library that combines molecular...

    https://macinchem.org/2026/04/27/pychem-pro/
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