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Multiple "Good" SMILES #16

Closed oliviavanden closed 11 months ago

oliviavanden commented 11 months ago

As I am going through these last few InChIKey duplicates, there are different SMILES for some of the same compounds. I check Mathematica, and all of these SMILES come up true for the MoleculeEquivalentQ test. Maybe it is an error on my part, but it is an issue I was to discuss.

oliviavanden commented 11 months ago

SMILES_check.pdf Molecules in question: 2,2'-Oxybis(N,N-dibutylacetamide) tributyl phosphate N, N' - diethyl - N, N' - di (p - tolyl) - 1, 10 - phenanthroline - 2, 9 - dicarboxamide Attached is a pdf version of the issue. Let me know if you have any questions!

1-s2.0-S1383586614001476-main.pdf acs.inorgchem.0c02728.pdf Relevant literature above.

oliviavanden commented 11 months ago

Issue was resolved by understanding that multiple smiles can be good, and getting rid of excess repeats.