first off, big thanks for smilesDrawer. love it and use it a lot at fpbase.org
I'm struggling with cis/trans representation of an isomeric SMILES string grabbed from the protein databank. This is just a representative example, but I see this with a lot of similar structures, and I unfortunately don't know enough about SMILES to know whether this is an issue with smilesDrawer, the string itself, or something else.
see the CRO ligand at PDB.
isomeric SMILES string: C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
their image:
note the benzene ring points in the opposite direction as the C=O bond on the other ring...
same with pubchem sketcher and chemdraw:
first off, big thanks for smilesDrawer. love it and use it a lot at fpbase.org
I'm struggling with cis/trans representation of an isomeric SMILES string grabbed from the protein databank. This is just a representative example, but I see this with a lot of similar structures, and I unfortunately don't know enough about SMILES to know whether this is an issue with smilesDrawer, the string itself, or something else.
see the CRO ligand at PDB. isomeric SMILES string:
C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
their image:note the benzene ring points in the opposite direction as the C=O bond on the other ring... same with pubchem sketcher and chemdraw:
and with molviewC(=O)N1CC(O)=O):
but in smilesDrawer the benzene ring points in the same direction as the C=O bond on the other ring:
full smilesDrawer code example here: https://codesandbox.io/s/boring-lehmann-22o1d
would love to know if this is on my end or in smilesDrawer. Thanks!