marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies
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Repair graph too thorough in propagating node attributes from blocks? #347

Open pckroon opened 3 years ago

pckroon commented 3 years ago

Currently repair graph will override any node attributes of the incoming residue with node attributes from the reference block. In #340 this changes to everything except resid. This causes different behaviour for blocks coming from itp/ff/rtp files, since those all define slightly different sets of node attributes.

The question is whether this list of exclusions is the correct approach, or that a list of inclusions would be better.