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Category: Science Apps

Finding scientific applications has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I’ve created a database listing applications that I knew about

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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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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 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 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 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 Science Apps

ChimeraX updated

14 June 202414 June 2024 chris

UCSF ChimeraX version 1.8 has been released, and can be downloaded here. https://www.rbvi.ucsf.edu/chimerax/download.html This update includes – show worm depictions of attribute values (B-factor, conservation,

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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

🧪 Final Call: Poster Abstracts Due This Friday! 🧪

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!

📅 Deadline for poster abstracts: Friday 2nd May, 2025
🔗 Submit here:…

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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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