Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Functions
GRAIL/MoleculeFunctions.hpp File Reference

Declaration of functions that operate on Chem::Molecule instances. More...

#include "CDPL/GRAIL/APIPrefix.hpp"

Go to the source code of this file.

Namespaces

 CDPL
 The namespace of the Chemical Data Processing Library.
 
 CDPL::Chem
 Contains classes and functions related to chemistry.
 
 CDPL::GRAIL
 Contains classes and functions related to the GRAIL method [GRAIL].
 

Functions

CDPL_GRAIL_API void CDPL::GRAIL::prepareForGRAILDescriptorCalculation (Chem::Molecule &mol, bool std_prot_state=false)
 

Detailed Description

Declaration of functions that operate on Chem::Molecule instances.