RDKit
Open-source cheminformatics and machine learning.
|
#include <MIFDescriptors.h>
Public Member Functions | |
UFFVdWaals (const RDKit::ROMol &mol, int confId=-1, const std::string &probeAtomType="O_3", double cutoff=1.0) | |
constructs VdWaals object which uses UFF from a molecule object | |
UFFVdWaals (const UFFVdWaals &other)=delete | |
UFFVdWaals & | operator= (const UFFVdWaals &other)=delete |
UFFVdWaals (UFFVdWaals &&other)=default | |
UFFVdWaals & | operator= (UFFVdWaals &&other)=default |
~UFFVdWaals ()=default | |
Public Member Functions inherited from RDMIF::VdWaals | |
VdWaals ()=default | |
VdWaals (const RDKit::ROMol &mol, int confId=-1, double cutoff=1.0) | |
VdWaals (const VdWaals &other)=delete | |
VdWaals & | operator= (const VdWaals &other)=delete |
VdWaals (VdWaals &&other)=default | |
VdWaals & | operator= (VdWaals &&other)=default |
virtual | ~VdWaals ()=default |
double | operator() (double x, double y, double z, double thres) const |
returns the VdW interaction at point pt in the molecules field in [kJ mol^-1] | |
Additional Inherited Members | |
Protected Member Functions inherited from RDMIF::VdWaals | |
void | fillVectors () |
Protected Attributes inherited from RDMIF::VdWaals | |
double | d_cutoff = 1.0 |
unsigned int | d_nAtoms = 0 |
std::vector< double > | d_pos |
std::vector< double > | d_R_star_ij |
std::vector< double > | d_wellDepth |
std::unique_ptr< RDKit::ROMol > | d_mol |
Definition at line 360 of file MIFDescriptors.h.
RDMIF::UFFVdWaals::UFFVdWaals | ( | const RDKit::ROMol & | mol, |
int | confId = -1 , |
||
const std::string & | probeAtomType = "O_3" , |
||
double | cutoff = 1.0 |
||
) |
constructs VdWaals object which uses UFF from a molecule object
mol | molecule object |
confId | conformation id which is used to get positions of atoms (default: -1) |
probeAtomType | UFF atom type for the probe atom (e.g. "O_3", i.e. a tetrahedral oxygen) |
cutoff | minimum cutoff distance [A] (default: 1.0) |
|
delete |
|
default |
|
default |
|
delete |
|
default |