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Quadratic index has been proposed in Balaban, A. T. (1979). Chemical graphs. Theoretica Chimica Acta, 53(4), 355–375. doi.org/10.1007/BF00...
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Kupchik vertex degree has been proposed in "Molar Refraction Relationships of Alkylgermanes Using Molecular Connectivity" doi.org/10.1002/qsar...
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Second Zagreb Index
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Second Zagreb Index has been proposed in "Graph theory and molecular orbitals. XII. Acyclic polyenes" The Journal of Chemical Physics doi.org/10.1063/1.43...
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Valence vertex degree has been proposed in "Derivation and Significance of Valence Molecular Connectivity" doi.org/10.1002/jps....
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First Zagreb Index has been proposed in "Graph theory and molecular orbitals. Total φ-electron energy of alternant hydrocarbons" doi.org/10.1016/0009...
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Wiener Index has been proposed by Harry Wiener in (1947). Structural Determination of Paraffin Boiling Points. via
@pubs.acs.org doi.org/10.1021/ja01...
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Distance/detour ring indices have been described in Randić, M. (1997). On Characterization of Cyclic Structures. via @pubs.acs.org
doi.org/10.1021/ci97...
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The aromatic ratio is computed as the ratio of the number of aromatic atoms and the number of non-hydrogen atoms of the molecule.
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The aromatic ratio is computed as the ratio of the number of aromatic bonds and the number of non-hydrogen bonds of the molecule.
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The normalised number of ring systems is computed as the ratio of the number of ring systems to the cyclomatic number of the molecule.
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Number of ring systems has been described in "Property Distributions: Differences Between Drugs, Natural Products, and Molecules..." doi.org/10.1002/chin...
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Ring Complexity Index has been proposed in "An Algorithm for the Perception of Synthetically Important Rings" doi.org/10.1021/ci60...
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Molecular Cyclized Degree has been proposed in "Implementing the Fisher’s Discriminant Ratio in a k -Means Clustering Algorithm..." doi.org/10.1021/ci03...
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The cyclomatic number is the minimum number of edges to be removed from a graph in order to remove all its cycles and gives the cardinality of the SSSR.
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MWcorr is a modified version of molecular weight designed to better correlate with the McGowan volume when working with halogenated compounds.
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The total charge, also know as Electronic Charge Index (ECI) has been described in "Amino Acid Side Chain Descriptors for..." doi.org/10.1021/jm00...
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Fsp3 is a complexity index, also known as aliphatic indicator (i_ali) has been proposed in doi.org/10.1002/qsar... and doi.org/10.1021/jm90...
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Graph density represents the ratio between the number of bonds and the number of all possible bonds in a graph.
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Rotatable Bond Fraction is calculated as the ratio between the number of rotatable bonds and the total number of bonds of a molecule.
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Coulomb matrix has been proposed by
@profvlilienfeld.bsky.social et al. in "Fast and accurate modeling of molecular..." doi.org/10.1103/Phys... via @physrevlett.bsky.social
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Barysz matrix has been proposed in "QSAR Comparative Study of Wiener Descriptors for Weighted Molecular Graphs" doi.org/10.1021/ci00... @pubs.acs.org
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Burden matrix has been proposed in Burden, F. R. (1989). Molecular identification number for substructure searches. via
@pubs.acs.org
doi.org/10.1021/ci00...
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Atomic charge weighted negative surface area has been proposed in "Development and Use of Charged Partial..." doi.org/10.1021/ac00... via @elsevierconnect.bsky.social
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Atomic charge weighted positive surface area has been proposed in "Development and Use of Charged Partial..." doi.org/10.1021/ac00... via
@elsevierconnect.bsky.social
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Partial negative surface area has been proposed in "Development and Use of Charged Partial Surface Area..." doi.org/10.1021/ac00...
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Partial positive surface area has been proposed in "Development and Use of Charged Partial Surface Area..." doi.org/10.1021/ac00...
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Coefficient of compactness has been proposed in Zehfus, M. H., & Rose, G. D. (1986). Compact units in proteins. Biochemistry, doi.org/10.1021/bi00...
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CATS3D descriptors have been proposed in "Comparison of correlation vector methods for ligand-based similarity searching" doi.org/10.1023/B:JC...
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Balanced Permeability Index is based on BPI index been proposed in "Balanced Permeability Index..." ACS Medicinal Chemistry Letters doi.org/10.1021/acsm...
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Plane of best fit has been proposed by @nathanbroon.bsky.social et al "Plane of best fit: A novel method to characterize..." via @pubs.acs.org doi.org/10.1021/ci30...
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