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bond constraints #112

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xiaoli1115 opened this issue Dec 19, 2024 · 0 comments
Open

bond constraints #112

xiaoli1115 opened this issue Dec 19, 2024 · 0 comments

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@xiaoli1115
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Hi, by using bond constraints, the results showed no covalent bond between two specified atoms, not sure what is wrong with my codes.
Just for examples:
version: 1
sequences:

  • protein:
    id: A
    sequence: AAASAAA
  • ligand:
    id: D
    ccd: PNS
    constraints:
  • bond:
    atom1: [A, 4, OG]
    atom2: [D, 1, P24]

I am sure the atom specifier is correct.

Thanks so much!

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