Abstract
We present a powerful method for the conversion of molecular structures from atomic connectivity to bond orders to three‐dimensional (3D) geometries. There are a number of bond orders and 3D geometries corresponding to a given atomic connectivity. To uniquely determine an energetically more favorable one among them, we use general chemical rules without invoking any empirical parameter, which makes our method valid for any organic molecule. Specifically, we first assign a proper bond order to each atomic pair in the atomic connectivity so as to maximize their sum and the result is converted to a SMILES notation using graph theory. The corresponding 3D geometry is then obtained using force field or ab initio calculations. This method successfully reproduced the bond order matrices and 3D geometries of 10 000 molecules randomly sampled from the PubChem database with high success rates of near 100% except a few exceptional cases. As an application, we demonstrate that it can be used to search for molecular isomers efficiently.
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