"modelling/pymod/_reconstruct_sidechains.py" did not exist on "f9c38e9e3a063b90dd5a9a580d56cd502ba1c58c"
Studer Gabriel
authored
So far, disulfids have been detected using a scoring scheme. If two cysteines fulfill a certain threshold, they're assumed to build a disulfide bond. This worked with the first come first served principle. Once bound, it cannot participate in any other disulfid bond. The new approach first detects all possible disulfid bonds and then finds the mutually exclusive set of disulfid bonds optimizing the disulfid score.
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