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haddocking / pdb-tools

A dependency-free cross-platform swiss army knife for PDB files.
https://haddocking.github.io/pdb-tools/
Apache License 2.0
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Keeping REMARKS field when generating ensembles #10

Closed amjjbonvin closed 5 years ago

amjjbonvin commented 5 years ago

It would be nice to have an option to keep the pdb-specific REMARKS fields when generating an ensemble from single files with pdb_mkensemble. And also restore those when splitting such an ensemble.

Would be a handy feature to reduce for example the number of files in HADDOCK directories without loosing the information in the REMARKS fields.

JoaoRodrigues commented 5 years ago

Valid point, but that unfortunately breaks the PDB format, where REMARKS should come first ahead of any coordinate data. Maybe a HADDOCK-specific version?

amjjbonvin commented 5 years ago

Yes - probably better we make our own HADDOCK-specific version.