An algorithm to identify functional groups in organic molecules
نویسندگان
چکیده
منابع مشابه
An algorithm to identify functional groups in organic molecules
BACKGROUND The concept of functional groups forms a basis of organic chemistry, medicinal chemistry, toxicity assessment, spectroscopy and also chemical nomenclature. All current software systems to identify functional groups are based on a predefined list of substructures. We are not aware of any program that can identify all functional groups in a molecule automatically. The algorithm present...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2017
ISSN: 1758-2946
DOI: 10.1186/s13321-017-0225-z