The algorithm takes a list of molecules as SMILES strings and a monomer (i.e., repeating unit) encoded as SMARTS as its main inputs. To overcome these challenges, an algorithm to detect homologous series within compound datasets was developed and implemented using the RDKit. However, many homologous compounds remain unannotated as such in compound datasets, which poses obstacles to understanding chemical diversity and their analytical identification via database matching. Compounds forming homologous series are of interest in multiple domains, including natural products, environmental chemistry, and drug design. Homologous series are groups of related compounds that share the same core structure attached to a motif that repeats to different degrees.
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