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Month: November 2024

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Jupyter Notebook Macinchem Blog Science Apps

ShEPhERD: Shape, Electrostatics, and Pharmacophore Explicit Representation Diffusion

23 November 202423 November 2024 chris

A really interesting preprint caught my attention from Connor Coley’s group at MIT. ShEPhERD diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design https://arxiv.org/abs/2411.04130v1 …

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Hints and Tutorials Macinchem Blog Vortex Scripts

Vortex script to export multiple workspaces to individual sdf files.

19 November 202419 November 2024 chris

Sometimes when I’m comparing multiple datasets I end up with 10-20 different Vortex workspaces, for example if I’m comparing commercial screening collections from different vendors.

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Hints and Tutorials Macinchem Blog Science Apps

Boltz-1:Democratizing Biomolecular Interaction Modeling

18 November 202418 November 2024 chris

The Jameel Clinic have just released Boltz-1, an open-source model designed to accurately model complex biomolecular interactions. Boltz-1 is an open-source model which predicts the

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Macinchem Blog

BMCS-CICAG Hot Topics: Robotics and Automation

15 November 202415 November 2024 chris

The next online Hot Topics meeting is on Thursday 21st November, 2024 (afternoon). The role of laboratory automation in pharmaceutical research and development is continually

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Hints and Tutorials Macinchem Blog Other Tips

GitHub Copilot for Xcode is now available

15 November 2024 chris

GitHub have announced that GitHub Copilot for Xcode is now available is now available for public preview. Key features of GitHub Copilot for Xcode: You

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Macinchem Blog Other Tips

M4 Mac mini teardown

13 November 202413 November 2024 chris

iFixit provide a detailed disassembly of the new Mac mini, highlighting upgrade options.

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Macinchem Blog Science Apps

ORCA has been updated

8 November 20248 November 2024 chris

A new version of ORCA has been released, this is a bug fix version of 6.0 ORCA is a powerful and versatile quantum chemistry software

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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

๐Ÿงช Final Call: Poster Abstracts Due This Friday! ๐Ÿงช

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!

๐Ÿ“… Deadline for poster abstracts: Friday 2nd May, 2025
๐Ÿ”— Submit here:โ€ฆ

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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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