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check_distance in generate_molecule.py checks all inter-atomic distances based on a global threshold from ConfigClass.
check_distance
generate_molecule.py
ConfigClass
Take the covalent radii from refinement.py and use it to calculate the distance threshold between the atom pairs.
refinement.py
The text was updated successfully, but these errors were encountered:
jonathan-schoeps
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Current status
check_distance
ingenerate_molecule.py
checks all inter-atomic distances based on a global threshold fromConfigClass
.How to improve
Take the covalent radii from
refinement.py
and use it to calculate the distance threshold between the atom pairs.The text was updated successfully, but these errors were encountered: