General validation strategy

robinschmid / annotation_validation

Validation of small molecule annotations

MIT License

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General validation strategy #2

Open robinschmid opened 1 year ago

robinschmid commented 1 year ago

Discussions on the general validation strategy:

Top n submissions
Exact hit
Closeness: Structure could use MCS-% (most common substructure)

lfnothias commented 1 year ago

In addition to CXSmiles, distance between the target and putative fingerprint would work. This can be automated quite easily at scale and use different fingerprinting.