|
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 |