Stereo specification

Basic stereo specification

Enhanced stereo specification

Works in MDL molecule formats: mol, rgf, sdf, rxn etc... and in ChemAxon Extended SMILES format: cxsmiles.

Enhanced stereochemical representation introduces three types of identifiers that can be attached to a stereogenic center. A stereochemical group label is composed from an identifier and a group number. Each stereogenic center marked with wedge bonds belongs to one (and only one) stereochemical group. Grouping allows us to specify relative relationships among stereogenic centers.

Stereochemical group types:

References

[1] http://www.mdl.com/downloads/public/ctfile/ctfile.pdf