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check contact list coming out from get_intermolecular_contacts #11

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mgiulini opened this issue Nov 18, 2022 · 0 comments
Open

check contact list coming out from get_intermolecular_contacts #11

mgiulini opened this issue Nov 18, 2022 · 0 comments
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@mgiulini
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the contacts retrieved from get_intermolecular_contacts seem to differ from those retrieved using mdanalysis + scipy for pdb file 7so9:

7so9_target.pdb.zip

contacts_mda_7so9_target.txt

It seems that the mda list contains [('A', 84, 'B', 266), ('A', 84, 'B', 265)], while fccpy list contains [('A', 85, 'B', 49), ('A', 84, 'B', 48), ('A', 85, 'B', 48)].

@JoaoRodrigues JoaoRodrigues self-assigned this Dec 2, 2022
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