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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

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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Macinchem Blog Science Apps

MolX viewer

12 June 202412 June 2024 chris

Another molecule viewer, MolX viewer from Genophore is an intuitive biomolecule and small molecule viewer. https://genophore.com/app/protein_structures/standalone_molx/ The standalone viewer is pretty fully featured, but there

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Macinchem Blog Science Apps

Molsoft ICM-Pro update and new products

9 June 20249 June 2024 chris

The ICM-Pro + VLS software has undergone significant updates and improvements in its built-in functionalities for modeling, docking, GUI, and visualization. These enhancements include pre-built

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Hints and Tutorials Macinchem Blog Science Apps

Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints

4 June 20244 June 2024 chris

An interesting alternative to hash-based folding on arXiv. https://arxiv.org/abs/2403.17954 Code is on GitHub https://github.com/MarkusFerdinandDablander/ECFP-substructure-pooling-Sort-and-Slice

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Macinchem Blog Science Apps

ChemDoodle 2D update

28 May 202428 May 2024 chris

Version 12.6.0 is a feature update for ChemDoodle 2D. Included are new features for EPS file output, new keyboard and tool actions familiar to experienced

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    Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.

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    OpenADMET Challenge

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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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