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Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s 1 , 2p 2 and 3d 10 ) for QSPR/QSAR analyses. Optimization of correlation weights of local invariants (OCWLI)...
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