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OpenFreeEnergy
Encourage properly setting residue names when building form SDF
The UNK residue is rather meaningless. Is there a way we could enforce (at the SmallMoleculeComponent) both a warning & some kind of convenience method to override the residue name?
UNK ain’t us. Sdfs won’t have populated the MonomerInfo struct, so I imagine this is something that OpenFF/OpenMM are doing.
On Mon, Jun 19, 2023 at 15:37, Irfan Alibay @.***> wrote:
The UNK residue is rather meaningless. Is there a way we could enforce (at the SmallMoleculeComponent) both a warning & some kind of convenience method to override the residue name?
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@richardjgowers it's a "partially us" problem, as you say SDFs don't set Monomerinfo, so we don't propagate the residue name through (so OpenFF / OpenMM just set it to UNK). What I'm saying here is that we should encourage users to propagate this information along. It's useful information that should be written into tthe system and we're not doing anything about it.
Our users are going to be very confused when they see the residue UNK and wonder why on earth that happened.