This PR implements additional algorithms to deconstruct a MOF into its building blocks for topological assignment. Notably, it implements the "single node" and "all node" algorithms recommended by an ongoing IUPAC project. These algorithms will supersede the original MOFidDeconstructor for topology detection, though the MOF chemistry should still be described by the simple organic/inorganic split from the original algorithm.
Additional representations of the MOF are written to subdirectories of the designated output directory, e.g. Output/SingleNode/ and Output/AllNode/.
In a future branch, I will incorporate these analyses as part of the high-throughput screening workflow.
This PR implements additional algorithms to deconstruct a MOF into its building blocks for topological assignment. Notably, it implements the "single node" and "all node" algorithms recommended by an ongoing IUPAC project. These algorithms will supersede the original MOFidDeconstructor for topology detection, though the MOF chemistry should still be described by the simple organic/inorganic split from the original algorithm.
Additional representations of the MOF are written to subdirectories of the designated output directory, e.g.
Output/SingleNode/andOutput/AllNode/.In a future branch, I will incorporate these analyses as part of the high-throughput screening workflow.