MolSSI
WBO Accessibility in Optimization Datasets
Is your feature request related to a problem? Please describe.
When querying the WBO from optimization datasets entries[0].get_final_results()[(10, )].extras["qcvars"]["WIBERG_LOWDIN_INDICES"], the return is an natom x natom list that needs to be converted to an array and then filtered by 0.5. This makes it difficult to determine which bond orders correspond to which atom.
Describe the solution you'd like Create a function which can query specific bond orders in a molecule based on atom index.
This is an example of how this functionality might work and look like with an example:
*This is my molecule with atom indices listed on each atom:
*I am interested in WBO between atoms indexed "1" and "6". entries[0].get_final_results()[(10, )].getWBO(1, 6)
*My function would return: 1.060403 which is the WBO between atoms indexed 1 and 6.
Alternatively, having a listing of the indices and WBO in a more readable column format would be useful too. For example:
This one will take some time as anything in extras has no form to it. We will need to get these quantities into the schema and then update the downstream programs which compute these to formally place them into the schema. We can start working on it, but an FYI this will take a bit.
