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Fig. 22 | Journal of Cheminformatics

Fig. 22

From: PubChem chemical structure standardization

Fig. 22

Analysis of 37,882,174 substances first modified in the Standardize Valence Bond Form step during PubChem standardization of InChI-derived structures. Modifications made in this step can be tracked by comparing the de-aromatized canonical isomeric SMILES of InChI-derived structures and PubChem-standardized structures. RDB stands for the count of ring double bonds, and RDBPubChem and RDBInChI are the RDB counts for PubChem-standardized and InChI-derived structures, respectively, emphasizing the tautomer scoring approach in PubChem for exocyclic double bonds

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