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bobleesj / cifkit

High-throughput .cif analysis made easy. Visit: https://bobleesj.github.io/cifkit/
https://bobleesj.github.io/cifkit/
MIT License
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Include "None" when when polyhedron cannot be formde #21

Open bobleesj opened 1 month ago

bobleesj commented 1 month ago

For CN below 4, make sure you assign "None" in coordination.py for the method before computing the geometric data.

            except Exception:
                print(f"Error in determining polyhedron for {label} using {method} - skipped")
                site_data[label][method] = None
                continue  # Move to the next method

And when you find the avg, min, max, make sure you have