search

Waztom / xchem-CAR

5 stars 0 forks source link

Smiles interpreter error #62

Open GitGud93 opened 2 years ago

GitGud93 commented 2 years ago

We found there are two different smiles for Aspirin that are interpreted as the same structure through Chemdraw however this is not the case for CAR. It abbreviated the molecule to a methylamide. Does this just require the addition of the second smile or how would we fix this?

image

Here is the target list, the top molecule is the one with Aspirin.

image

Waztom commented 2 years ago

SMILES uploaded into CAR are canonicalised via RDKit - can you please send me the two SMILES strings? Will check them on my end.

GitGud93 commented 2 years ago

O=C(O)C1=C(OC(C)=O)C=CC=C1 This is the code from chemdraw when drawn. (2-acetoxybenzoic acid) O=C(C1=C(OC(C)=O)C=CC=C1)O This is the code when specifying Aspirin in chemdraw. CC(=O)OC1=CC=CC=C1C(O)=O This is Aspirin from ChemAxon. CC(=O)OC1=CC=CC=C1C(=O)O This is the smiles from PubChem.

We used the ChemAxon smiles as it automated the smiles generation.

Waztom commented 2 years ago

@GitGud93 thank you! Could you please also let me know when the interpreter fails? Specifically is it when uploading to Combi custom chemistry, Custom chemistry, Postera or IBM?