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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library

Fig. 3

Determination of priority dihedral bonds in molecules. Bond priorities are determined using rules analogous to Cahn–Ingold–Prelog (CIP) rules. In the figure priority dihedral bonds are colored in grey. a The priority dihedral angle of 2-butanol is c4–c3–c2–O. b Priority dihedral bonds in cyclohexanol are defined such that all atoms that define priority dihedral angles are in the ring. Thus for bond C1–C2, C3–C2–C1–C6 is the priority dihedral angle instead of C3–C2–C1–O. c For multiple ring systems like 1,2,3,4-tetrahydro-1,8-naphthyridine, priority angles are determined by atom priority using the assumption that all atoms in the multiple ring system are part of one ring. Thus C2–N1–C8a–N8 is the priority dihedral angle instead of C2–N1–C8a–C4a as N8 is counted to be in the same ring system as the N1–C2 bond of interest

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