Expect that unknown bond types are single bonds

biotite-dev / hydride

Adding hydrogens to molecular models

https://hydride.biotite-python.org/

BSD 3-Clause "New" or "Revised" License

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Expect that unknown bond types are single bonds #8

Closed padix-key closed 4 months ago

padix-key commented 1 year ago

Due to the problems discussed in #6, Biotite was updated to yield actual bond types from PDB files, if they can be inferred from PDB (https://github.com/biotite-dev/biotite/pull/473). This PR takes advantage of this change by using the bond types from PDB files and converting the remaining BondType.ANY bonds to BondType.SINGLE. A warning is emitted in this case.