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Tag: rdkit

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Hints and Tutorials Macinchem Blog

RDKit MolsMatrixToGridImage

6 December 202312 November 2024 chris

If you need to display molecules and associated data in a grid then Jeremy Monat’s MolsMatrixToGridImage is exactly what you need. To underline just how

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Macinchem Blog Other Tips Science Apps

Parallel docking using EasyDock

5 November 20235 November 2023 chris

As virtual libraries get ever larger the challenges of virtual screening get larger. Whilst docking into a target protein is a very popular and successful

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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 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 Science Apps

RDKit updated 2023_03_1 (Q1 2023) Release

2 May 20232 May 2023 chris

Full details here https://github.com/rdkit/rdkit/releases/tag/Release_2023_03_1 Installation injstructions https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md

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Macinchem Blog Science Apps

Jazzy a Python library to calculate a set of atomic/molecular descriptors

22 March 20231 April 2023 chris

Just spotted a very interesting paper “Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules”  DOI.  Jazzy is a Python library that

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Reviews Software Reviews

Open Source Cheminformatics Toolkits

17 February 202322 July 2024 chris

When I wrote the article entitled A few thoughts on scientific software one of the responses I got was that people did not know about the existence

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

    https://macinchem.org/2025/10/08/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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    MayaChemTools updated

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

    BindFlow – Macs in Chemistry

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    BindFlow

    https://macinchem.org/2025/09/29/bindflow/

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