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Tag: cheminformatics

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Macinchem Blog

Cambridge Cheminformatics Meeting 4 Sept 2024

26 August 2024 chris

You are cordially invited to our next Cambridge Cheminformatics Meeting (as well as all future ones), which we have run for 10+ years now, usually

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Macinchem Blog Science Apps

Chemfp 4.2 released

5 August 20245 August 2024 chris

The main additions to chemfp 4.2 are: Chemfp supports macOS but pre-compiled macOS distributions are not available. Detailed instructions for building from source are available

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Macinchem Blog Science Apps

Flare and Stardrop updated

1 August 20241 August 2024 chris

Flare V9 is now released, bringing exciting updates, including full integration of Spark™, Cresset’s bioisostere replacement solution. New and enhanced scientific features in Flare include

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Macinchem Blog Other Tips Science Apps

Open-source Cheminformtics Toolkits

18 July 202418 July 2024 chris

I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.

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Macinchem Blog

Open Reaction Database update

18 July 202418 July 2024 chris

39,000 previously proprietary high-throughput experimentation (HTE) reactions include alkylations, carbonylations, hydrogenations, amide couplings, and cross-coupling reactions catalysed by Pd, Rh, Ni and Cu have been

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Macinchem Blog Science Apps

InChi code now on GitHub

16 July 202418 July 2024 chris

The International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate

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Hints and Tutorials Macinchem Blog Science Apps

Chemical registration software

12 July 202412 July 2024 chris

The publication describing lwreg is now available. Here, we present lwreg, a lightweight, yet flexible chemical registration system supporting the capture of both two-dimensional molecular

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Macinchem Blog Science Apps

Clipboard-to-SMILES-Converter

28 June 202428 June 2024 chris

I first mentioned this utility back in March and I’ve been using it since then and I have to say I find it invaluable. Clipboard-to-SMILES-Converter

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Macinchem Blog Uncategorised

Latest Cache Challenge

17 June 202417 June 2024 chris

The latest (6th) Cache challenge has been released. The target is SETDB1 Participants are asked to find molecules occupying one or multiple subcavities of the

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Macinchem Blog Science Apps

rdEditor

2 May 20242 May 2024 chris

rdEditor is a simple RDKit molecule editor GUI using PySide2. Code is on GitHub https://github.com/EBjerrum/rdeditor?tab=readme-ov-file The paper is on chemrxiv https://chemrxiv.org/engage/chemrxiv/article-details/65e6dcfa9138d23161b2979c

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Avatar RSC BMCS @rsc_bmcs ·
10 Jun

Don't forget to register for the BMCS New approaches to the treatment of Parkinson's meeting ❗

📅 12th November 2025
📍 Burlington House, London
❗ Abstract submission deadline - 5th September 2025

In the dynamic field of drug discovery, the search for new treatments for…

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Avatar Chris Swain @macinchem ·
9 Jun

Just wanted to highlight New approaches to the treatment of Parkinsons' conference. Awesome lineup of speakers. #BMCSPARKINSONS2025 https://www.cambridgemedchemconsulting.com/news/index_files/493ba583ffb0ec070bb5caf6d7fa9bff-578.html

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Avatar Chris Swain @macinchem ·
8 Jun

WWDC25 is tomorrow https://macinchem.org/2025/06/08/apple-wwdc-2025/

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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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