W3D |
3D-Wiener index |
J3D |
3D-Balaban index |
H3D |
3D-Harary index |
AGDD |
average geometric distance degree |
DDI |
D/D index |
ADDD |
average distance/distance degree |
G1 |
gravitational index G1 |
G2 |
gravitational index G2 (bond-restricted) |
RGyr |
radius of gyration (mass weighted) |
SPAN |
span R |
SPAM |
average span R |
MEcc |
molecular eccentricity |
SPH |
spherosity |
ASP |
asphericity |
FDI |
folding degree index |
PJI3 |
3D Petijean shape index |
L/Bw |
length-to-breadth ratio by WHIM |
SEig |
absolute eigenvalue sum on geometry matrix |
HOMA |
Harmonic Oscillator Model of Aromaticity index |
RCI |
Jug RC index |
AROM |
aromaticity (trial) |
HOMT |
HOMA total (trial) |
DISPm |
d COMMA2 value / weighted by atomic masses |
QXXm |
Qxx COMMA2 value / weighted by atomic masses |
QYYm |
Qyy COMMA2 value / weighted by atomic masses |
QZZm |
Qzz COMMA2 value / weighted by atomic masses |
DISPv |
d COMMA2 value / weighted by atomic van der Waals volumes |
QXXv |
Qxx COMMA2 value / weighted by atomic van der Waals volumes |
QYYv |
Qyy COMMA2 value / weighted by atomic van der Waals volumes |
QZZv |
Qzz COMMA2 value / weighted by atomic van der Waals volumes |
DISPe |
d COMMA2 value / weighted by atomic Sanderson electronegativities |
QXXe |
Qxx COMMA2 value / weighted by atomic Sanderson electronegativities |
QYYe |
Qyy COMMA2 value / weighted by atomic Sanderson electronegativities |
QZZe |
Qzz COMMA2 value / weighted by atomic Sanderson electronegativities |
DISPp |
d COMMA2 value / weighted by atomic polarizabilities |
QXXp |
Qxx COMMA2 value / weighted by atomic polarizabilities |
QYYp |
Qyy COMMA2 value / weighted by atomic polarizabilities |
QZZp |
Qzz COMMA2 value / weighted by atomic polarizabilities |
G(N..N) |
sum of geometrical distances between N..N |
G(N..O) |
sum of geometrical distances between N..O |
G(N..S) |
sum of geometrical distances between N..S |
G(N..P) |
sum of geometrical distances between N..P |
G(N..F) |
sum of geometrical distances between N..F |
G(N..Cl) |
sum of geometrical distances between N..Cl |
G(N..Br) |
sum of geometrical distances between N..Br |
G(N..I) |
sum of geometrical distances between N..I |
G(O..O) |
sum of geometrical distances between O..O |
G(O..S) |
sum of geometrical distances between O..S |
G(O..P) |
sum of geometrical distances between O..P |
G(O..F) |
sum of geometrical distances between O..F |
G(O..Cl) |
sum of geometrical distances between O..Cl |
G(O..Br) |
sum of geometrical distances between O..Br |
G(O..I) |
sum of geometrical distances between O..I |
G(S..S) |
sum of geometrical distances between S..S |
G(S..P) |
sum of geometrical distances between S..P |
G(S..F) |
sum of geometrical distances between S..F |
G(S..Cl) |
sum of geometrical distances between S..Cl |
G(S..Br) |
sum of geometrical distances between S..Br |
G(S..I) |
sum of geometrical distances between S..I |
G(P..P) |
sum of geometrical distances between P..P |
G(P..F) |
sum of geometrical distances between P..F |
G(P..Cl) |
sum of geometrical distances between P..Cl |
G(P..Br) |
sum of geometrical distances between P..Br |
G(P..I) |
sum of geometrical distances between P..I |
G(F..F) |
sum of geometrical distances between F..F |
G(F..Cl) |
sum of geometrical distances between F..Cl |
G(F..Br) |
sum of geometrical distances between F..Br |
G(F..I) |
sum of geometrical distances between F..I |
G(Cl..Cl) |
sum of geometrical distances between Cl..Cl |
G(Cl..Br) |
sum of geometrical distances between Cl..Br |
G(Cl..I) |
sum of geometrical distances between Cl..I |
G(Br..Br) |
sum of geometrical distances between Br..Br |
G(Br..I) |
sum of geometrical distances between Br..I |
G(I..I) |
sum of geometrical distances between I..I |