Hi there, I have a number of multimolecular complexes that I'm converting into canonical SMILES. Some of these molecules are carbon monoxide, and I am noticing that sometimes they are written as [C]=O, and sometimes as O=[C].
Is the expected behavior of canonical SMILES - or should it instead be canonicalizing each molecule in the complex? Thanks, - Lee-Ping ------------------------------------------------------------------------------ Managing the Performance of Cloud-Based Applications Take advantage of what the Cloud has to offer - Avoid Common Pitfalls. Read the Whitepaper. http://pubads.g.doubleclick.net/gampad/clk?id=121051231&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
