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OBrink / DECIMER.ai

This repository contains the code for https://decimer.ai
MIT License
38 stars 9 forks source link

If SMILES output is invalid: Give the user a warning about this #7

Closed OBrink closed 2 years ago

Kohulan commented 2 years ago

Check this Structure: COC1=C(C=C(C=C1)/C=C\2/C(=O)N([C@]34C5=CC=CC=C5S[C@@]3(S2)C6=CC=CC=C6N4)OC7=C(C=C(C=C7)OC)O)OC

RdKit and CDK could depict it