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sǝʌɐǝן ɟo ǝsnoɥ pǝɥsıuıɟ ʇsnɾ

Jonathan Zheng and I wanted to convert IUPAC names into SMILES strings using Daniel Lowe 's OPSIN, but inside a Python script - now we can, using py2opsin! Available now on PyPI, no dependencies, pre-packaged with OPSIN. Visit our GitHub for more info: github.com/JacksonBurns/p… #compchem

For my 5 followers: my first paper of my PhD was recently published! In this work, we compile new data for ionic solvation, and use these to develop corrections that reduce mean absolute errors by ~60%. Read about it here: pubs.acs.org/doi/10.1021/ac…

📝New preprint! chemrxiv.org/engage/chemrxi… In "Widespread misinterpretation of pKa terminology and its consequences", we discuss systematic misinterpretion of data due to a disconnect with naming conventions used by chemists. This leads to errors in data and predictive models.

'Widespread Misinterpretation of pKa Terminology for Zwitterionic Compounds and Its Consequences' from Journal of Chemical Information and Modeling (JCIM & JCTC Journals) is currently free to read as an #ACSEditorsChoice. 📖 Access the full article: go.acs.org/bT5

You may have seen a recent pre-print [1] from Jain et al. with strongly worded claims against the experimental results in our DiffDock paper [2]. We initially declined to respond as we saw that this preprint contained falsehoods, misleading comparisons, seemingly deliberate