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Category: Macinchem Blog

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Macinchem Blog Science Apps

RDKit update released

16 October 202316 October 2023 chris

2023_09_1 (Q3 2023) Release https://github.com/rdkit/rdkit/releases/tag/Release_2023_09_1 Highlights Plus lots of other changes and enhancements

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Macinchem Blog Uncategorised

Conformational Design in Drug Discovery 2024

16 October 202316 October 2023 chris

Any interesting meeting from RSC BMCS, Conformational Design has played a key role in the medicinal chemistry of small molecule clinical candidates over the last

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Hints and Tutorials Macinchem Blog Science Apps

ChemSpider webinars

16 October 202316 October 2023 chris

I just want to mention some upcoming ChemSpider webinars Chemistry data is constantly evolving. We know you need to keep up with developments to elevate

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Macinchem Blog Reviews Science Apps

SCM on Apple Silicon

14 October 202314 October 2023 chris

Software for Chemistry and Materials (SCM) are the developers of the Amsterdam Modeling Suite a very highly regarded computational suite used by academic and industrial

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Macinchem Blog Science Apps

Lig3DLens An open source ligand-based 3D virtual screening toolbox from Healx

14 October 202314 October 2023 chris

Whilst there are a number of proprietary applications for virtual screening there are few open-source alternatives. Whilst most of the functionality needed is available in

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Macinchem Blog Reviews Science Apps

A Review of ChemDoodle 7

10 October 202310 October 2023 chris

ChemDoodle is now firmly established as one of the key chemical drawing packages that offers an inexpensive alternative to some of the increasingly expensive drawing

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Hints and Tutorials Macinchem Blog Science Apps

Scientific Applications under macOS Sonoma

10 October 202314 October 2023 chris

Apple have released the latest update to the macOS operating system Sonoma https://www.apple.com/macos/sonoma/ Whilst there are many sites that describe compatibility with common applications it

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Macinchem Blog Other Tips

Important notice for BBEdit users

26 September 202326 September 2023 chris

I just got a message about my favourite text editor. They also updated the macOS compatibility page on the web site with this information. BBEdit is a

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Macinchem Blog Uncategorised

Cambridge Cheminformatics Network Meeting

15 September 202319 September 2023 chris

20 September 2023, 4-5.30pm UK time, Hybrid (at the CCDC/via Zoom) Zoom registration here: https://zoom.us/meeting/register/tJIqf-qhqjktHtSPZ0jtztLwDWnbp3CxmqUn Programme: Benchmarking Structure-Based 3D Molecular Generative Models Benoit Baillif, University

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Macinchem Blog Other Tips

New PyMOL script

31 July 202331 July 2023 chris

I just got details of a new script for PyMOL. The script PyMOLVisualizeFpockets.py relies on the presence of PyMOL in your environment and provides functionality to

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    @macinchem.bsky.social 1 day

    9th Artificial Intelligence in Chemistry Symposium

    When Nathan Brown and I first discussed a proposed Artificial Intelligence in Chemistry meeting a decade ago we were concerned that the event might not...

    https://macinchem.org/2026/05/28/9th-artificial-intelligence-in-chemistry-symposium/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    TabPFN-3: Technical Report

    I've written about TabPFN previously https://macinchem.org/2025/02/06/looking-at-tabpfn/ and I see a technical report has just been published. https://priorlabs.ai/technical-reports/tabpfn-3 TabPFN is a...

    https://macinchem.org/2026/05/18/tabpfn-3-technical-report/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    Building a 3D Pharmacophore Model from PDB Data: A free Python Workflow

    https://www.linkedin.com/feed/update/urn:li:activity:7461059877155631105 A fantastic step-by-step breakdown of an...
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    September Meetings

    If you are coming to the 9th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry meeting in Cambridge 2-4 September 2026. You might also be interested in the Cambridge Cheminformatics...

    https://macinchem.org/2026/05/11/september-meetings/
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    OpenBind’s First Data and Model Release

    Lack of data has hampered the building of models to accurately predict binding affinity so I'm sure everyone is super excited to see the first tranche of data from...

    https://macinchem.org/2026/05/07/openbinds-first-data-and-model-release/

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  • Building a 3D Pharmacophore Model from PDB Data: A free Python Workflow
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