Distinguishing Metal–Organic Frameworks

We
consider two metal–organic frameworks as identical if
they share the same bond network respecting the atom types. An algorithm
is presented that decides whether two metal–organic frameworks
are the same. It is based on distinguishing structures by comparing
a set of descriptors that is obtained from the bond network. We demonstrate
our algorithm by analyzing the CoRe MOF database of DFT optimized
structures with DDEC partial atomic charges using the program package
ToposPro.