Dear RDKitters, I am devising some metrics to score chemical routes for my colleagues in process chemistry. One such metrics involves the usage of the atomic oxidation number https://www.periodni.com/oxidation_numbers_calculator.php I have a python script that does it, using an electro-negativity table, rather than rules or smarts, but it is not very elegant or efficient...
Did any of you use it, or are interested in this? What about having this as an atomic property? Worth asking it as a new feature of rdkict? Cheers, Marco <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Mail priva di virus. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#m_-3112414250155240681_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
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