In order to automate fragmenting hydrocarbons it would be helpful to have a module. The module should satisfy the MolecularGraphToFragments property type. The input will be a molecular graph representation of the molecular system, a parameter nbonds which controls the number of bonds, and the output will be a FragmentedNuclei object. The algorithm:
Loop over nodes of the graph.
For node n create a fragment which contains n and all other nodes connected to n by at most
nbonds
Ensure the fragment is different than all previously found fragments.
As an example of how to write a MolecularGraphToFragments module look at the src/fragmenting/cluster.cpp file.
In order to automate fragmenting hydrocarbons it would be helpful to have a module. The module should satisfy the
MolecularGraphToFragmentsproperty type. The input will be a molecular graph representation of the molecular system, a parameternbondswhich controls the number of bonds, and the output will be aFragmentedNucleiobject. The algorithm:ncreate a fragment which containsnand all other nodes connected tonby at mostnbondsAs an example of how to write a
MolecularGraphToFragmentsmodule look at thesrc/fragmenting/cluster.cppfile.