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Category: Vortex Scripts

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Hints and Tutorials Vortex Scripts

Vortex script to Calculate molecular properties using MayaChemTools

11 March 202318 May 2023 chris

In previous scripts I’ve shown how to use a couple of command line applications to calculate physicochemical properties. In this tutorial we will use a

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Hints and Tutorials Vortex Scripts

Vortex script using Openbabel for similarity searching

6 March 202315 May 2023 chris

An earlier script showed how to calculate molecular similarity between the first molecule in the file and all the other molecules using OpenBabel as shown

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Hints and Tutorials Vortex Scripts

Vortex script using MOE to calculate properties

6 March 202321 June 2023 chris

MOE from Chemical Computing Group is probably best known as a graphical user interface to a suite of computational chemistry tools, whilst this is indubitably the means

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Hints and Tutorials Vortex Scripts

Vortex script to analyze categories

5 March 202312 April 2023 chris

I often need to tag individual molecules within a dataset with a specific property, perhaps the results of clustering algorithms, the results of PAINS filtering, or Liver

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Hints and Tutorials Other Tips Vortex Scripts

Options for Clustering large datasets of Molecules

5 March 202312 April 2023 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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Data Analysis Tools Hints and Tutorials Vortex Scripts

Calculating molecular properties using the ChemAxon cxcalc

4 March 202325 April 2023 chris

ChemAxon’s Calculator (cxcalc) is a really useful command line program in Marvin Beans and JChem that performs chemical calculations using calculator plugins. There are a

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Hints and Tutorials Vortex Scripts

Scripting Vortex and OpenBabel

4 March 202312 April 2023 chris

I’m finding that I using Vortex more and more in my day job, it is an excellent application for displaying and exploring large or complex

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Hints and Tutorials Vortex Scripts

Vortex script to flag duplicates

18 February 202312 April 2023 chris

When working with multiple data sets of molecules, particularly if combining them from multiple sources, one of the most common tasks is removal of duplicates.

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Avatar RSC BMCS @rsc_bmcs ·
27 Nov

Announcing our 6th and final speaker for RSC-BMCS Hot Topics 2023!

@disney_lab from @UFScripps, speaking on 'Design of Bioactive Small Molecules Targeting RNA'.

Register in the next 2 DAYS to watch this talk live👉 https://www.eventsforce.net/hg3/260/register

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Avatar RSC BMCS @rsc_bmcs ·
24 Nov

Announcing our 5th speaker for RSC-BMCS Hot Topics 2023!

@rabiatkhan from @serna_bio, speaking on 'Opportunities and challenges in small molecules targeting RNA - do we need a new tool kit?'

Click here to register before 29th of November👉https://www.eventsforce.net/hg3/frontend/reg/thome.csp?pageID=101159&eventID=260

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Avatar Chris Swain @macinchem ·
23 Nov

Mnova 15.0 released https://macinchem.org/2023/11/23/mnova-15-0-released/

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Avatar RSC BMCS @rsc_bmcs ·
22 Nov

Announcing our third speaker for RSC-BMCS Hot Topics: Targeting RNA 2023!

@OlallaLab from Philipps-University Marburg, speaking on 'Controlling gene expression with light: photoswitches for mRNA splicing'

There's still time to register! Click here👉https://www.eventsforce.net/hg3/frontend/reg/thome.csp?pageID=101159&eventID=260&CSPCHD=0020010000000KmPxQsnQm8aqAgGAyxBW1tzhFKqx4EbNP39Mg

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