Chemical Data Processing Library C++ API - Version 1.1.1
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Declaration of functions that operate on Chem::Molecule instances. More...
#include "CDPL/GRAIL/APIPrefix.hpp"
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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) |
Declaration of functions that operate on Chem::Molecule instances.