Chemistry Reference
In-Depth Information
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Cyclomatic number
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Molecular volume
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Area of molecular surface
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Volume of circumscribed parallelepiped, ellipsoid, and sphere
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Area of circumscribed ellipsoid
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Symmetry index
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Average, maximum, and root mean square (RMS) for distance(s) to geo-
metric center
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RMS of distances to geometric center (H and halogen atoms)
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Variance of distances to geometric center
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Variance of distances to geometric center (H and halogen atoms)
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Roughness index
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Spherical shape index
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Moment of inertia A, B, and C
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Gravitation index (all atoms)
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Gravitation index (bonded atoms)
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Randic χ topologic index
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Balaban J topologic index
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Platt topologic index
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Zagreb topologic index
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Kier-Hall (order 2) topologic index
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Wiener W topologic index
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Harary topologic index
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Jh (Ivanciuc) topologic index
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Hyper-Wiener topologic index
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Shannon entropy (of atomic numbers and atomic volumes)
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Shannon entropy (of bond orders)
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Shannon entropy of topologic distances
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Shannon entropy for sum of topologic distances
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Minimum and maximum net charge (all atoms)
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Sum of absolute net charges
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Minimum, average, and maximum net charge of H, C, N, O, F, Cl, Br, I, S,
and P
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Minimum net charge of heteroatoms
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Minimum and maximum net charge (heavy atoms)
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Maximum charge of H in H-C bonds
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Maximum charge of H in H-A bonds (A = heteroatom)
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Minimum, average and maximum force in C-H, O-H, N-H, S-H, C-F,
C-Cl, C-Br, and C-I bonds
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Dipole moment (total and X, Y, and Z component)
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Molecular polarity
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Polarity parameter
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Topologic electronic index (all atoms)
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Topologic electronic index (bonded atoms)
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Area of positive, negative and neutral charged molecular surface
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Positive molecular area-negative molecular area gap
