reymond-group / smilesDrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
https://smilesdrawer.rocks
MIT License
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SmilesDrawer rendering Methacycline incorrectly #112

Open briannagoldstein opened 3 years ago

briannagoldstein commented 3 years ago

The SMILES string for Methacycline from the GSRS website is: [H][C@@]12[C@@H](O)[C@]3([H])C(=C)C4=CC=CC(O)=C4C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C I would expect the CN and COH bonds to be into the page (see GSRS image) but SmilesDrawer is rendering wedges. I tested the SMILES string on other renderers including PubChem and get the correct structure so I expect the SMILES string itself to be accurate. Can someone help debug the issue?

GSRS:

Screen Shot 2020-09-14 at 1 18 02 PM

PubChem:

Screen Shot 2020-09-14 at 1 17 50 PM

SmilesDrawer:

Screen Shot 2020-09-14 at 1 18 07 PM
ZhitaoTian commented 1 year ago

It's also incorrect for 'NC(=O)C'