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Tag: cheminformatics

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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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Data Analysis Tools Macinchem Blog Reviews Software Reviews

A Review of DataWarrior

21 February 202321 February 2023 chris

DataWarrior is a data analysis tool that understands chemistry, it provides an efficient way to search, sort and analyse structure-activity data. DataWarrior was developed at Actelion

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Reviews Software Reviews

A review of alvaDesc

21 February 202311 May 2023 chris

alvaDesc is a desktop tool for the calculation of a wide range of molecular descriptors and a number of molecular fingerprints from https://www.alvascience.com. alvaDesc can be

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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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Reviews Software Reviews

A review of Vortex

18 February 202312 March 2023 chris

Whilst the Mac has an increasing share of the Biology or Physics desktop, expansion in Chemistry has been limited due to the availability of key

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Reviews

Cheminformatics and CompChem on Apple Silicon

18 February 202318 February 2023 chris

Cheminformatics and CompChem on Apple Silicon We all know that this new architecture is blazingly fast for video editors but what about us chemists? List of

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Reviews Software Reviews

Open Source Cheminformatics Toolkits

17 February 202322 July 2024 chris

When I wrote the article entitled A few thoughts on scientific software one of the responses I got was that people did not know about the existence

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Hints and Tutorials Jupyter Notebook

Jupyter Notebook for docking either locally or using Colab

17 February 202317 February 2023 chris

Here are two variations of a Jupyter Notebook to help with docking experiments. The first version runs locally and requires the user to install RDKit,

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Macinchem Blog

MayaChemTools updated

16 February 202313 April 2023 chris

More updates to the superb MayaChemTools. A new command line script named PyMOLExtractSelection.py to extract an arbitrary PyMOL selection from a macromolecule and write it out to a

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Avatar Chris Swain @macinchem ·
20h

Just wanted to highlight New approaches to the treatment of Parkinsons' conference. Awesome lineup of speakers. #BMCSPARKINSONS2025

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8 Jun

WWDC25 is tomorrow https://macinchem.org/2025/06/08/apple-wwdc-2025/

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Avatar Chris Swain @macinchem ·
9 May

We now have a number of confirmed speakers for the New approaches to the treatment of Parkinsons' meeting (Wednesday, 12th November, 2025) , with a couple more just waiting confirmation. Registration is now open https://www.rscbmcs.org/events/parkinsons25/ #BMCSPARKINSONS2025

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Avatar RSC BMCS @rsc_bmcs ·
29 Apr

🧪 Final Call: Poster Abstracts Due This Friday! 🧪

Don't miss your chance to present at the upcoming AI in Chemistry event! We're inviting submissions for poster abstracts until Friday 2nd May!

📅 Deadline for poster abstracts: Friday 2nd May, 2025
🔗 Submit here:…

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