Table 1. List of 21 descriptors for optimized mixture similarity prediction.

No.	Index out of 1433 descriptors	Abbreviation	Description
1	19	nCIR	Number of circuits (constitutional descriptors).
2	44	ZM1	First Zagreb index M1 (topological descriptors).
3	51	GNar	Narumi geometric topological index (topological descriptors).
4	96	S1K	1-path Kier alpha-modified shape index (topological descriptors).
5	175	piPC08	Molecular multiple path count of order 08 (walk and path counts).
6	289	MATS1v	Moran autocorrelation – lag 1/weighted by atomic van der Waals volumes (2D autocorrelations).
7	295	MATS7v	Moran autocorrelation – lag 7/weighted by atomic van der Waals volumes (2D autocorrelations).
8	321	GATS1v	Geary autocorrelation – lag 1/weighted by atomic van der Waals volumes (2D autocorrelations).
9	351	EEig05x	Eigenvalue 05 from edge adj. matrix weighted by edge degrees (edge adjacency indices).
10	407	ESpm02x	Spectral moment 02 from edge adj. matrix weighted by edge degrees (edge adjacency indices).
11	423	ESpm03d	Spectral moment 03 from edge adj. matrix weighted by dipole moments (edge adjacency indices).
12	430	ESpm10d	Spectral moment 10 from edge adj. matrix weighted by dipole moments (edge adjacency indices).
13	433	ESpm13d	Spectral moment 13 from edge adj. matrix weighted by dipole moments (edge adjacency indices).
14	477	BELv3	Lowest eigenvalue n. 3 of Burden matrix/weighted by atomic van der Waals volumes (Burden eigenvalues).
15	733	RDF035v	Radial Distribution Function – 3.5/weighted by atomic van der Waals volumes (RDF descriptors).
16	994	G1m	1st component symmetry directional WHIM index/weighted by atomic masses (WHIM descriptors).
17	1005	G1v	1st component symmetry directional WHIM index/weighted by atomic van der Waals volumes (WHIM descriptors)
18	1016	G1e	1st component symmetry directional WHIM index/weighted by Sanderson electronegativities (WHIM descriptors)
19	1040	G3s	3rd component symmetry directional WHIM index/weighted by atomic electropological states (WHIM descriptors)
20	1200	R8u+	R maximal autocorrelation of lag 8/unweighted (GETAWAY descriptors)
21	1295	nRCOSR	Number of thioesters (aliphatic) (Functional group counts)

Listed are the names, indices and a brief definition of the 21 descriptors selected as the optimized set in our angle distance model for odorant mixture similarity prediction.