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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0

Fig. 3

Isomer transformation rule set. All reactions rules are solutions of system of Eq. (2) and are not identical (see text and Fig. 2 for definition of identical rules). Reactions in green move bonds around without creating or deleting cycles. Reactions in blue change bond order by creating or deleting at least one cycle. To each reaction corresponds a reverse reaction. The reverse reaction of R 1 is R 1, for R 2 it is R 4, for R 3: R 7, for R 5: R 5, for R 6: R 8 and the reverse reaction of R 9 is R 9. The reverse reaction for R 10 is R 15, for R 11, R 18, for R 12, R 19, for R 13, R 16 and for R 14, R 17. The bond order a13 and a24 can take any value from 0 to 3. The full list of rules excluding triple bonds can be found in Additional file 2: Figure S2

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