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Use covalent radii of the atoms inside the check_distance function #42

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jonathan-schoeps opened this issue Sep 24, 2024 · 0 comments · Fixed by #51
Closed

Use covalent radii of the atoms inside the check_distance function #42

jonathan-schoeps opened this issue Sep 24, 2024 · 0 comments · Fixed by #51
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enhancement New feature or request

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@jonathan-schoeps
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jonathan-schoeps commented Sep 24, 2024

Current status

check_distance in generate_molecule.py checks all inter-atomic distances based on a global threshold from ConfigClass.

  • Atoms with very small radii like hydrogen are not put close together, while super large atoms like Pb might be placed too close to each other.

How to improve

Take the covalent radii from refinement.py and use it to calculate the distance threshold between the atom pairs.

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