Open-source cheminformatics and machine learning.
RDKit::StructureCheck::ChargeFix Class Reference

#include <ReCharge.h>

Public Member Functions

 ChargeFix (const StructCheckerOptions &op, RWMol &mol)
bool rechargeMolecule (unsigned &ndeprot, unsigned &nrefine)

Detailed Description

Definition at line 22 of file ReCharge.h.

Constructor & Destructor Documentation

RDKit::StructureCheck::ChargeFix::ChargeFix ( const StructCheckerOptions op,
RWMol mol 

Definition at line 31 of file ReCharge.h.

References rechargeMolecule().

Member Function Documentation

bool RDKit::StructureCheck::ChargeFix::rechargeMolecule ( unsigned &  ndeprot,
unsigned &  nrefine 

Referenced by ChargeFix().

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