Add group_id to derived_distance_restraints

ihmwg / python-ihm

Python package for handling IHM mmCIF and BinaryCIF files

MIT License

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Add group_id to derived_distance_restraints #26

Closed mtrellet closed 5 years ago

mtrellet commented 5 years ago

The IHM dictionary allows the usage of group IDs to create sets of distance restraints. This is particularly useful when a set of restraint has a particular group conditionality that does not apply to other restraints. In HADDOCK we deal a lot with ambiguous restraints and group of restraints that might not be all related.

Currently, as far as I understand, the python-ihm library does not allow to define them nor to write them down.

benmwebb commented 5 years ago

You're right in that we don't currently handle group_id. I'll add some sort of mechanism to group restraints, since various other restraints also allow grouping.