Is there any existing method to detect distorted structures in rdkit? #7087
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bp-kelley
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Answered by
bp-kelley
Jan 27, 2024
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Not sure how you define the distorted molecules. If you want to find conformers with clashing atoms, you could get the atomic position as an array, then computing the minimal pairwise distance. If the minimal distance is below 0.7 angstrom, then there must be clashing atoms. |
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For bond lengths you could minimize the structure with MMFF and compare them for large differences.