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Fig. 7 | Chemistry Central Journal

Fig. 7

From: RD-Metabolizer: an integrated and reaction types extensive approach to predict metabolic sites and metabolites of drug-like molecules

Fig. 7

Illustration of the role of detailed reaction SMARTS pattern. The Molprint2D fingerprints of two N atoms that marked with red circle in compound A and B are the same, while the chemical environment of those two N atoms are dissimilar. The reaction SMARTS pattern is employed to make up the intrinsic defects of Molprint2D fingerprints, such as unable to identify the ring structures, therefore, those two N atoms are distinguished by different detailed reaction SMARTS patterns

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BMC Chemistry

ISSN: 2661-801X

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