An algorithm to identify functional groups in organic molecules
Abstract 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...
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| Format: | Article |
| Language: | English |
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BMC
2017-06-01
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| Series: | Journal of Cheminformatics |
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| Online Access: | http://link.springer.com/article/10.1186/s13321-017-0225-z |