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mwang87 / SMART_NMR

Repository to help develop SMART
https://smart.ucsd.edu/
MIT License
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Mass filter as addtional feature #71

Open RaphaelR87 opened 4 years ago

RaphaelR87 commented 4 years ago

I don't want to confuse. I just wonder if we can add the mass filter for the current SMART2.0 version?

mwang87 commented 4 years ago

requires as JSON formatting of database

mwang87 commented 4 years ago

Provide a test case where the results are bad without mass filter and results are good with it.

mwang87 commented 4 years ago

Will require database from @ChungmaruQ. So we'll de-prioritize for now.

RaphaelR87 commented 4 years ago

Provide a test case where the results are bad without mass filter and results are good with it.

In Hyunwoo's FP SMART version for example symmetric dimeric and thus magnetically equivalent compounds such as swinholide A would not be recognized, but only similar monomeric versions, because the number of HSQC correlations implies a structure only half the molecular weight.

When we had the mass filter it accurately assigned swinholide A as top1 result

RaphaelR87 commented 4 years ago

so we can do that now, correct :)?