Skip to content

Commit

Permalink
clarifying comments to RAC generation code
Browse files Browse the repository at this point in the history
  • Loading branch information
gianmarco-terrones committed Mar 31, 2024
1 parent a16d424 commit aca7fdd
Showing 1 changed file with 5 additions and 0 deletions.
5 changes: 5 additions & 0 deletions molSimplify/Informatics/MOF/MOF_descriptors.py
Original file line number Diff line number Diff line change
Expand Up @@ -344,6 +344,11 @@ def make_MOF_SBU_RACs(
descriptor_names, descriptors = append_descriptors(
descriptor_names, descriptors, results_dictionary['colnames'], results_dictionary['results'], 'f', 'all')
# Now starts at every metal on the graph and autocorrelates

# Note, by this point in the code, molcif has had self.metals assigned to all metals in the structure
# with findMetal(transition_metals_only=False). So all metals are considered for mc and D_mc, not just
# transition metals

results_dictionary = generate_multimetal_autocorrelations(molcif, depth=depth, loud=False, Gval=Gval)
descriptor_names, descriptors = append_descriptors(
descriptor_names, descriptors, results_dictionary['colnames'], results_dictionary['results'], 'mc', 'all')
Expand Down

0 comments on commit aca7fdd

Please sign in to comment.