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Month: February 2023

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  • February
Reviews Science Apps Software Reviews

A review of ChemBioDraw Ultra

22 February 202322 February 2023 chris

ChemDraw available from Cambridgesoft has long been the perhaps the preferred package for drawing chemical structures for publication quality graphics, it also has been used as the

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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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Science Apps Spectroscopy

Spectroscopy page added

18 February 202315 April 2023 chris
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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 BioTransformer

18 February 202318 February 2023 chris

A recent publication described BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification DOI. There are a number of tools that predict

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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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Hints and Tutorials Other Tips

Useful Unix commands

18 February 202321 April 2023 chris

I’m regularly handling very large files containing millions for chemical structures and whilst BBEdit is my usual tool for editing text files in practice it

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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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Data Analysis Tools Reviews Software Reviews

Open Source Python Data Science Libraries

17 February 202313 April 2023 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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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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Avatar Chris Swain @macinchem ·
24 Apr

Using JDBC with Vortex https://macinchem.org/2025/04/24/using-jdbc-with-vortex/

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Avatar Chris Swain @macinchem ·
18 Apr

The latest update to MayaChemTools https://macinchem.org/2025/04/09/mayachemtools-updated-2/ has been updated!

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