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Month: December 2024

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Hints and Tutorials Macinchem Blog Science Apps

STOUT V2.0: SMILES to IUPAC name conversion using transformer models

31 December 202431 December 2024 chris

An interesting publication, using the IUPAC rules for naming compounds can be a challenge for for complex systems. This paper describes a transformer-based model https://doi.org/10.1186/s13321-024-00941-x

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Macinchem Blog Science Apps

ChimeraX updated

16 December 202420 January 2025 chris

UCSF ChimeraX version 1.9 has been released! ChimeraX includes user documentation and is free for noncommercial use.Download for Windows, Linux, and MacOS from:https://www.rbvi.ucsf.edu/chimerax/download.html Updates since

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Macinchem Blog Science Apps

AlvaDesc updated

12 December 202412 December 2024 chris

AlvaDesc v3.0.0 has been updated, it has a few new features but for Mac users it is now fully compatible with Apple Silicon!! AlvaDesc is

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Hints and Tutorials Macinchem Blog

Using VMD and Gromacs on M4 Macs

4 December 202413 January 2025 chris

A reader asks about running VMD and installing Gromacs on M4 Macs. I don’t use either application and looking on the VMD website there 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...

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    BindFlow

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