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Table 1 Number of equal SMILES when comparing the three SMILES pairs with different methods

From: SMILES all around: structure to SMILES conversion for transition metal complexes

Method

SMILES pair

 

CSD/NBO(DFT)

CSD/Hückel

NBO(DFT)/Hückel

Direct comparison

31 675/41 432

38 073/53 167

37 500/46 103

Resonance TMC

31 929/41 432

38 442/53 167

37 565/46 103

Disconnect-Resonance

37 215/41 432

45 734/53 167

42 468/46 103

  1. Direct comparison compares the canonical SMILES, Resonance TMC compares the SMILES resonance sets and Disconnect-Resonance compares the resonances of ligands when disconnected from the TM
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Journal of Cheminformatics

ISSN: 1758-2946

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