Fig. 1 | Scientific Data

Fig. 1

From: SAVI Space—combinatorial encoding of the billion-size synthetically accessible virtual inventory

Fig. 1

The step-by-step conversion of a CHMTRN/PATRAN string into a SMARTS pattern. The input CHMTRN/PATRAN string is first broken down into a component list (1) that classifies each segment of the pattern. The property “HETS” indicates the number of neighboring hetero atoms, the property “HS” indicates the number of bonded hydrogens, and the “-” indicates a single bond. This list is then used to create a graph representation of the CHMTRN/PATRAN structure (2). Next, the corresponding SMARTS graph (3) is created using the translation mapping. The additional type “@” of the edge is given by the bond property “TRIALKYL” and indicates that it is a ring bond. Finally, a SMARTS string is created by iterating through the node and edge list in the output (4). The pattern is shown schematically in the lower part. (Image created with SMARTSview51).

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