Currently it is unclear where to find 3D chemical descriptors in the C++ code for RDKit. Descriptors such as "asphericity" and "eccentricity" appear in the Python implementation of RDKit, but are hard to find or perhaps non-existent in the C++ codebase. We need to be able to implement these descriptors so that we can compute similarities for molecules in 3D.
Currently it is unclear where to find 3D chemical descriptors in the C++ code for RDKit. Descriptors such as "asphericity" and "eccentricity" appear in the Python implementation of RDKit, but are hard to find or perhaps non-existent in the C++ codebase. We need to be able to implement these descriptors so that we can compute similarities for molecules in 3D.