BALL
1.4.1
|
Class to store the values of an atom type from MMFFPROP.PAR. More...
#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
Public Member Functions | |
MMFF94AtomType () | |
Public Attributes | |
Position | aspec |
atomic number; | |
Position | crd |
necessary number of bonded neighbours | |
Position | val |
number of bonds made to this atom type | |
bool | pilp |
has pi lone pair electrons | |
Position | mltb |
bool | arom |
is aromatic | |
bool | lin |
has linear bond | |
bool | sbmb |
can have a delocalized single bond | |
bool | valid |
Is this a valid MMFF94 atom type? |
Class to store the values of an atom type from MMFFPROP.PAR.
Definition at line 120 of file MMFF94Parameters.h.
is aromatic
Definition at line 143 of file MMFF94Parameters.h.
atomic number;
Definition at line 126 of file MMFF94Parameters.h.
necessary number of bonded neighbours
Definition at line 129 of file MMFF94Parameters.h.
has linear bond
Definition at line 146 of file MMFF94Parameters.h.
double(2) or triple(3) bonds are expected 1 cases with intermediate hypridization
Definition at line 140 of file MMFF94Parameters.h.
has pi lone pair electrons
Definition at line 135 of file MMFF94Parameters.h.
can have a delocalized single bond
Definition at line 149 of file MMFF94Parameters.h.
number of bonds made to this atom type
Definition at line 132 of file MMFF94Parameters.h.
Is this a valid MMFF94 atom type?
Definition at line 152 of file MMFF94Parameters.h.