Improve disulphide handling #28
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… be the root directory (#28) Co-authored-by: William (Zhiyi) Wu <zwu@exscientia.co.uk>
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This PR closes this issue by improving disulphide detection during parameterisation. We can now handle situations where a PDB contains multiple chains using the same residue numbers. This is achieved by renumbering the residues prior to writing input for
LEaP. The original numbering is preserved to the user, since theLEaPoutput is mapped back into the original molecule.Existing unit tests for disulphide detection still pass with this update. It has also been tested on an extended input set by external users at Evotech and Exscientia.
(closes #michellab/BioSimSpace#368)
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develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
@chryswoods