Dear All, Using createChiralSmiles() on molecules with 2D coordinates results in SMILES with slashes even on aromatic rings - is it expected?
Nc\4n\c\n\c\1c\4(n\c\(n/1C/2OC3COP\(=O)(O)O\C\3(C\2(O)))Cl) (The SDF file is example file attached) The code used: SmilesGenerator g = new SmilesGenerator(); g.createChiralSMILES(mol, new boolean[mol.getAtomCount()]); Best regards, Nina
427282-1.sdf
Description: Binary data
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