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Support atom bonds #80
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enhancement
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douweschulte
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enhancement
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help wanted
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Jan 25, 2022
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Bonds are currently partly supported, only disulfide bonds are read from PDBs. The main issue is in the implementation design. Currently the bonds are saved as a list of bond type and the serial numbers of the atoms involved on the PDB struct. This removes any possibility to trace the bound state from an individual atom. The implementation is open for discussion.
Best case from a user perspective
Atom::bonds() -> impl Iterator<Item=(Bond, &Atom)>
Implementation idea: the
bonds
function on atoms could use a reference to thePDB
to get the reference to the other atoms.The text was updated successfully, but these errors were encountered: