RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
RDMIF::Hydrophilic Class Reference

class for calculation of hydrophilic field of molecule More...

#include <MIFDescriptors.h>

Public Member Functions

 Hydrophilic (const RDKit::ROMol &mol, int confId=-1, bool fixed=true, double cutoff=1.0)
 constructs Hydrophilic object from a molecule object
 
 ~Hydrophilic ()
 
double operator() (double x, double y, double z, double thres) const
 

Detailed Description

class for calculation of hydrophilic field of molecule

Definition at line 496 of file MIFDescriptors.h.

Constructor & Destructor Documentation

◆ Hydrophilic()

RDMIF::Hydrophilic::Hydrophilic ( const RDKit::ROMol mol,
int  confId = -1,
bool  fixed = true,
double  cutoff = 1.0 
)

constructs Hydrophilic object from a molecule object

params:

Parameters
molmolecule object
confIdconformation id which is used to get positions of atoms (default: -1)
fixedfor some groups, two different angle dependencies are defined in GRID: one which takes some flexibility of groups (rotation/swapping of lone pairs and hydrogen) into account and one for strictly fixed conformations if true, strictly fixed conformations (default: fixed)
cutoffminimum cutoff distance [A] (default: 1.0)

◆ ~Hydrophilic()

RDMIF::Hydrophilic::~Hydrophilic ( )
inline

Definition at line 513 of file MIFDescriptors.h.

Member Function Documentation

◆ operator()()

double RDMIF::Hydrophilic::operator() ( double  x,
double  y,
double  z,
double  thres 
) const

The documentation for this class was generated from the following file: