Greetings, Is there an automatic way to distinguish the macrocyclic molecules within a large chemical library using RDKit? For example, according to this definition: Macrocycles are ring structures composed of at least twelve atoms in the central cyclic framework [1,2,3]. Maybe someone here has a better definition. Could anyone give me some hints on how to program this?
I thank you in advance. Thomas 1. Yudin AK (2015) Macrocycles: lessons from the distant past, recent developments, and future directions. Chem Sci 6:30–49. 2. Marsault E, Peterson ML (2011) Macrocycles are great cycles: applications, opportunities, and challenges of synthetic macrocycles in drug discovery. J Med Chem 54:1961–2004. 3. Heinis C (2014) Drug discovery: tools and rules for macrocycles. Nat Chem Biol 10:696–698. -- ====================================================================== Dr. Thomas Evangelidis Research Scientist IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences <https://www.uochb.cz/web/structure/31.html?lang=en>, Prague, Czech Republic & CEITEC - Central European Institute of Technology <https://www.ceitec.eu/>, Brno, Czech Republic email: teva...@gmail.com, Twitter: tevangelidis <https://twitter.com/tevangelidis>, LinkedIn: Thomas Evangelidis <https://www.linkedin.com/in/thomas-evangelidis-495b45125/> website: https://sites.google.com/site/thomasevangelidishomepage/
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