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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: canSAR chemistry registration and standardization pipeline

Fig. 1

Scheme of canSARchem chemical registration and standardization pipeline. Input chemical structures are firstly validated through the Checking step where SDFs are parsed, molecules with empty mol blocks are removed and valid structures are progressed through a sanitisation step. Standardized compounds are then generated to be submitted to the canonicalization step. Salt stripping with neutralization is used to obtain the unsalted canonical representatives that are finally stripped of stereochemistry and isotopes to give the abstract compounds. In the valganciclovir example, salt and stereochemistry stripping are key steps to enable data integration on the basis of chemical structure. Indeed, the abstract form is the same for the two input structures

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