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RDKit
Open-source cheminformatics and machine learning.
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Use MolDescriptors.h in client code. More...
#include <string>
#include <vector>
#include <boost/smart_ptr.hpp>
Go to the source code of this file.
Classes | |
class | RDKit::Descriptors::CrippenParams |
a class used to store Crippen parameters More... | |
class | RDKit::Descriptors::CrippenParamCollection |
singleton class for retrieving Crippen parameters More... | |
Namespaces | |
RDKit | |
Includes a bunch of functionality for handling Atom and Bond queries. | |
RDKit::Descriptors | |
Functions | |
void | RDKit::Descriptors::getCrippenAtomContribs (const ROMol &mol, std::vector< double > &logpContribs, std::vector< double > &mrContribs, bool force=false, std::vector< unsigned int > *atomTypes=0, std::vector< std::string > *atomTypeLabels=0) |
void | RDKit::Descriptors::calcCrippenDescriptors (const ROMol &mol, double &logp, double &mr, bool includeHs=true, bool force=false) |
generate Wildman-Crippen LogP and MR estimates for a molecule More... | |
Variables | |
const std::string | RDKit::Descriptors::crippenVersion ="1.2.0" |
Use MolDescriptors.h in client code.
Definition in file Crippen.h.