Discrete Feature Representations of CHO Reaction Mechanisms as Quasireaction Subgraphs

<p>This data set contains 194778 quasireaction subgraphs extracted from CHO transition networks with 2-6 non-hydrogen atoms (CxHyOz, 2 &lt;= x + z &lt;= 6).</p> <p>The complete table of subgraphs (including file locations) is in CHO-6-atoms-subgraphs.csv file. The subgraphs are in GraphML format (http://graphml.graphdrawing.org) and are compressed using bzip2. All subgraphs are undirected and unweighted. The reactant and product nodes (initial and final) are labeled in the &quot;type&quot; node attribute. The nodes are represented as multi-molecule SMILES strings. The edges are labeled by the reaction rules in SMARTS representation. The forward and backward reading of the SMARTS string should be considered equivalent.</p> <p>The generation and analysis of this data set is described in<br> D. Rappoport, Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models, 2023, submitted. Preprint at ChemrXiv, DOI: 10.26434/chemrxiv-2023-wltcr</p> <p>Simulation parameters<br> - CHO networks constructed using polar bond break/bond formation rule set for CHO.<br> - High-energy nodes were excluded using the following rules:<br> &nbsp; (i) more than 3 rings, (ii) triple and allene bonds in rings, (iii) double bonds at<br> &nbsp; bridge atoms,(iv) double bonds in fused 3-membered rings.<br> - Neutral nodes were defined as containing only neutral molecules.<br> - Shortest path lengths were determined for all pairs of neutral nodes.<br> - Pairs of neutral nodes with shortest-path length &gt; 8 were excluded.<br> - Additionally, pairs of neutral nodes connected only by shortest paths passing through<br> &nbsp; additional neutral nodes (reducible paths) were excluded.</p> <p>For background and additional details, see paper above.</p>