RDKit
Open-source cheminformatics and machine learning.
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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 23 of file ReCharge.h.

Constructor & Destructor Documentation

◆ ChargeFix()

RDKit::StructureCheck::ChargeFix::ChargeFix ( const StructCheckerOptions & op,
RWMol & mol )
inline

Definition at line 32 of file ReCharge.h.

Member Function Documentation

◆ rechargeMolecule()

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

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