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Year: 2024

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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

MOE updated

18 August 202418 August 2024 chris

The integrated molecular design platform MOE 2024.06 has been released. New features include: * Capture – Document and Share Design Sessions * Pharmacophore-guided High-throughput Biologics Virtual

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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 Spectroscopy

MS/MS library cleaning pipeline in matchms

30 July 202430 July 2024 chris

The key to building any AI/ML models is data quality, this pipeline [DOI] built on widely used open-source Python package matchms. It covers a number

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Macinchem Blog Science Apps

ORCA 6.0.0 has been released

28 July 202428 July 2024 chris

ORCA 6.0 was released to the public on July 25th, 2024. ORCA is a powerful and versatile quantum chemistry software package, primarily developed by the

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Macinchem Blog

RSC CICAG Summer 2024 Newsletter is out.

23 July 202423 July 2024 chris

Another fantastic edition, available on the CIICAG website https://rsccicag.org/index_htm_files/CICAG%20Newsletter%20Summer%202024%20FINAL.pdf ContentsChemical Information and Computer Applications Group Chair’s ReportRSC PrizesCICAG Committee Members Awarded RSC PrizesCICAG Planned and

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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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Recent Posts

  • OpenADMET Challenge
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  • BindFlow
  • ChEMBL 36 is out
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    OpenADMET Challenge

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    MayaChemTools updated

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    This looks interesting, binding free energy calculations macinchem.org/2025/09/29/b...

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    BindFlow

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