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Table 2 Comparing the CSD fixed SMILES set with the corresponding Hückel SMILES for the large 230 K set dataset

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

Method

SMILES pair

 

CSD/Hückel(CSD)

Direct comparison

140 510/203 930

Resonance TMC

154 354/203 930

Disconnect-Resonance

161 041/203 930

  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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