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Category: Reviews

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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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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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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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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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Reviews Software Reviews

cApp a molecular spreadsheet

16 February 202316 February 2023 chris

One of the most common tasks for those involved in cheminformatics is handling files containing molecular information, these files can be in a variety of

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Reviews

Vortex does Biology

13 February 202313 February 2023 chris

I was at the Dotmatics UGM recently and they gave an insight into some of the future directions. One of the areas under consideration is

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    Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.

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    OpenADMET Challenge

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    MayaChemTools updated

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    This looks interesting, binding free energy calculations macinchem.org/2025/09/29/b...

    BindFlow – Macs in Chemistry

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    BindFlow

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