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Void atom created when merging a ligand #268

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FilomenoSanchez opened this issue Jan 23, 2024 · 2 comments
Open

Void atom created when merging a ligand #268

FilomenoSanchez opened this issue Jan 23, 2024 · 2 comments
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bug Something isn't working mmdb Something related to mmdb

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@FilomenoSanchez
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When a ligand is fit in Moorhen, a void atom is created just before HETATM records in mmCIF file. This void atom has a real residue name but no atom name, which breaks all things in subsequent programs.

@FilomenoSanchez FilomenoSanchez converted this from a draft issue Jan 23, 2024
@FilomenoSanchez FilomenoSanchez added bug Something isn't working libcoot-api Something related to libcoot api labels Jan 23, 2024
@FilomenoSanchez
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Probably this issue originates in molecules_container_t::merge_molecules rather than fitting the ligand itself

@FilomenoSanchez
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Currently a void atom is added at the end of the chain when writing a mmcif (similar to a TER record). It seems that we need to edit residue::make_atom_cif to check if is_ter.

@FilomenoSanchez FilomenoSanchez added mmdb Something related to mmdb and removed libcoot-api Something related to libcoot api labels Feb 9, 2024
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bug Something isn't working mmdb Something related to mmdb
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