Summary
RECON is capable of rapidly generating ab initio quality electron densities and electronic properties of large molecules, proteins or molecular databases, using Transferable Atom Equivalents and the theory of Atoms in Molecules
Electron-density-derived descriptors generated using the TAE/RECON method are successful in predicting diverse molecular properties
Wavelet Coefficient Descriptors enable further compact encoding and rapid retrieval of quantum chemical information content
Holds promise for virtual high-throughput screening, library design and chemistry space searching
PEST provides alignment-free hybrid shape-property descriptors that have proven useful in several applications