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Hello,
I am generating image for this molecule using it's smiles representation https://www.ebi.ac.uk/chebi/searchId.do?chebiId=58827
String smiles="C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\\C2=C\\c3[nH]c(Cc4[nH]c(\\C=C5/N=C(/C=C1\\[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O"; IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance(); SmilesParser smipar = new SmilesParser(bldr); IAtomContainer mol = smipar.parseSmiles(smiles); DepictionGenerator dptgen = new DepictionGenerator(); dptgen.withSize(200, 250) .withMolTitle() .withTitleColor(Color.DARK_GRAY); dptgen.depict(mol).writeTo("chebi-58827.png");
The resulting image looks distorted when compared to what the ChEBI is drawing.
The text was updated successfully, but these errors were encountered:
Macrocycles are always tricky to depict, particularly when there are double bonds that need to display the correct configuration.
For example:
If you remove the double bond configurations (they are all delocalised here anyways) you get a better depiction since it can use the template.
C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=Cc3[nH]c(Cc4[nH]c(C=C5N=C(C=C1[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O
Leave this open as it should be possible to use the template if the double bond configuration is correct but I think it errs on the side of caution.
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Hello,
I am generating image for this molecule using it's smiles representation
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=58827
The resulting image looks distorted when compared to what the ChEBI is drawing.
The text was updated successfully, but these errors were encountered: