Brecher has written a long recommendation on how and how not to represent tetrahedral chirality with wedge bonds in 2D diagrams. The paper shows many examples on how to incorrectly do that. Now, that makes recovering the correct stereochemistry non-trivial.
Is anyone aware of software that can recover tetrahedral chirality from bond wedge information from 2D diagrams? Preferable Open Source, but I am interested in free (as in free beer) and non-free solutions too. Additionally, please describe if the utility is compatible with the Brecher recommendations, and what test suite is available to test that compatibility.
Noel O'Boyle [ Admin ]
OpenBabel (devel) and RDKit both recover chirality from bond wedge information. Not sure how conformant they are with the recommendations.