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
Author: 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
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
This looks interesting, handling large datasets is becoming more common and I’m always on the lookout for useful tools because pandas requires your dataframe to
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
I’m sure many people have used ChEMBL at some point or other and it is great to see a 15 year celebration. it is also