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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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
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
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
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
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
I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.
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
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
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