I’ve just added PyChem-Pro to the list of cheminformatics toolkits https://macinchem.org/2023/02/17/open-source-cheminformatics-toolkits/ PyChem is a desktop chemistry application and Python library that combines molecular visualization (like
Category: Macinchem Blog
The blog for the website
Calculates the 3J coupling constant from the dihedral angle and the electronegativity of the substituents using either the Altona equation or a generalised Karplus equation. Sweet
AI Discovery by Nebius is an annual awards for startups that are leveraging AI to revolutionize drug discovery, biotechnology, genomics and HealthTech.. Details are here https://nebius.com/ai-discovery-award Submission deadline is April 30
An interesting potential funding opportunity Innovate UK is funding up to £150,000 for a pilot Innovate UK Venture Builder Programme to support new deep-tech spin-outs
A recent paper on ChemRxiv https://chemrxiv.org/doi/10.26434/chemrxiv-2025-9c1v6 describes ANNalog a transformer-based sequence-to-sequence generative model trained on pairs of molecules extracted from the same bioactivity assay in
Cambridge Cheminformatics Meeting Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries *** Quantum Chemistry for
iNMR is a fantastic app for NMR spectroscopy, it has been around for over 20 years and gets better with every release. It has been
Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries *** Quantum Chemistry for Protein-Ligand Interactions ***
I’ve previously written about mlxmolkit in particular for clustering where see a 40-fold improvement in speed. The toolkit has now been extended to include 3D
We do have a lot of different molecular file format, from simple line notations like SMILES to cartesian coordinates (.xyz) to .trexio designed to store