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Author: chris

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Macinchem Blog Science Apps Uncategorised

PyMOL 3.0 New Features

28 March 202428 March 2024 chris

An excellent brief introduction to PyMOL 3.0.

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Data Analysis Tools Jupyter Notebook Macinchem Blog

Project Jupyter wins Technical Advancement to Enable Open Science Award

23 March 202423 March 2024 chris

Project Jupyter is the winner of the White House OSTP “Technical Advancement to Enable Open Science” category. Open science relies on technical advancements and infrastructures

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Macinchem Blog Uncategorised

7th Artificial Intelligence in Chemistry Symposium Poster submission

22 March 202422 March 2024 chris

I just want to highlight the submission deadline for poster submission for the 7th Artificial Intelligence in Chemistry Symposium. The deadline is 3 May 2024,

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Macinchem Blog Science Apps

ChemDoodle Web Components v10 is Available

21 March 202421 March 2024 chris

This is a feature update (v10.0) to the ChemDoodle Web Components library. Additions

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Macinchem Blog

Urgent report for KNIME users on Apple Silicon

19 March 202419 March 2024 chris

To all KNIME Analytics Platform users on macOS on Apple Silicon processors M1, M2, and M3: We were informed about a problem introduced by the

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Macinchem Blog Science Apps

Rowan improves security.

15 March 202415 March 2024 chris

The latest Rowan newsletter highlights security. https://rowansci.substack.com/p/taking-security-seriously In particular, they have improved the internal security to protect data in submitted jobs. You can read more

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Macinchem Blog

Molecular Simulations for Chemistry 2024

14 March 202423 March 2024 chris

Registration is open for the Molecular Simulation in Chemistry and in particular it is open for poster abstract submission. This is a great opportunity for

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Macinchem Blog

RDKit UGM 2024

13 March 202415 March 2024 chris

Registration for the 2024 RDKit UGM, being held from 11-13 September at the ETH in Zurich, Switzerland, is now open. https://www.eventbrite.com/e/13th-rdkit-ugm-2024-tickets-860637719587 The UGM will be

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Macinchem Blog Uncategorised

External Hard Drives for Mac Studio

10 March 202424 February 2025 chris

I have a large collection of structural databases, these range from vendor catalogues, to copies of various tranches of Zinc to copies of all proteins

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Macinchem Blog Science Apps

Rowan calculates pKa

8 March 202410 March 2024 chris

A couple of months ago I published a post describing Rowan a web native quantum chemistry package. I just noticed there is an update that

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Chris Swain Follow

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Avatar Chris Swain @macinchem ·
6 Feb

Looking at TabPFN with Polaris datasets https://macinchem.org/2025/02/06/looking-at-tabpfn/ #cheminformatics

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Avatar RSC_CICAG @rsc_cicag ·
3 Feb

Don't forget to register for @RSC_BMCS Conformation Design in #DrugDiscovery conference on 3rd March! … #chemistry #medicinalchemistry #NMR #computationalchemistry #biologists

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Avatar Rowan @rowansci ·
31 Jan

RDKit is the standard software for cheminformatics, but RDKit doesn’t integrate naturally with high-accuracy chemistry simulation tools.

Starting from RDKit, it's non-trivial to simulate pKa, optimize conformers w/ ML, score tautomers, &c. There are many posts like this:

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Avatar Chris Swain @macinchem ·
31 Jan

Tabular Prior-data Fitted Network (TabPFN), a tabular foundation model on Apple Silicon. https://macinchem.org/2025/01/31/tabpfn-on-apple-silicon/

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