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Year: 2024

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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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Hints and Tutorials Macinchem Blog

Using lwreg with the RDKit cartridge

31 October 202431 October 2024 chris

Fabulous blog post from Greg Landrum, Includes a tutorial on installing PostgreSQL and the cartridge with conda. This post shows how to use the RDKit

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Hints and Tutorials Macinchem Blog Vortex Scripts

Vortex script for Analysis of Categories

29 October 202429 October 2024 chris

I published a page describing a Vortex script for category analysis that I wrote a while back but I thought I’d mention it because I’m

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Macinchem Blog

Apple Security Bounty for Private Cloud Compute

26 October 2024 chris

Apple are offering bounties for identification of vulnerabilities in their private cloud compute (PCC). PCC fulfills computationally intensive requests for Apple Intelligence, details are available

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Macinchem Blog

Cambridge Cheminformatics Network Meeting

23 October 202423 October 2024 chris

The next Meeting: 13 November 2024, 4-5.30pm UK time, Hybrid (at the CCDC/via Zoom) full details here. Programme My Learnings From Starting Standigm, a Leading

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Macinchem Blog

Feedback from 7th Artificial Intelligence in Chemistry Conference

22 October 202422 October 2024 chris

We have just got the results of the feedback from the 7th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry held at Churchill College in September.

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Macinchem Blog

RDKit updated

30 September 202422 October 2024 chris

The 2024.09.1 version of the RDKit was released on the 27th of September and is available via condo-forge (https://anaconda.org/conda-forge/rdkit). Some info on what is new

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Macinchem Blog Science Apps

Dock updated

13 September 202413 September 2024 chris

Dock has been updated to 6.12 New in this update Full details are here https://dock.compbio.ucsf.edu/DOCK_6/new_in_6.12.txt

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Hints and Tutorials Jupyter Notebook Macinchem Blog

Clustering large datasets

13 September 202413 September 2024 chris

Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that

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Macinchem Blog

RSC-BMCS and RSC-CICAG Hot Topics: Robotics and Automation 2024

31 August 202431 August 2024 chris

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

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