A new molecular descriptor, nConf20, based on chemical connectivity, is presented which
captures the accessible conformational space of a molecule. Currently the best available
two-dimensional descriptors for quantifying the flexibility of a particular molecule are the
rotatable bond count (RBC) and the Kier flexibility index. We present a descriptor which
captures this information by sampling the conformational space of a molecule using the
RDKit conformer generator. Flexibility has previously been identified as a key feature in …