RDCode: MolSurf.h File Reference

# MolSurf.h File Reference

Use MolDescriptors.h in client code. More...

Go to the source code of this file.

## Namespaces
namespace | RDKit
namespace | RDKit::Descriptors
## Functions
double | RDKit::Descriptors::getLabuteAtomContribs (const ROMol &mol, std::vector< double > &Vi, double &hContrib, bool includeHs=true, bool force=false)
| calculates atomic contributions to Labute's Approximate Surface Area
double | RDKit::Descriptors::calcLabuteASA (const ROMol &mol, bool includeHs=true, bool force=false)
| calculates Labute's Approximate Surface Area (ASA from MOE)
## Variables
const std::string | RDKit::Descriptors::labuteASAVersion = "1.0.2"

## Detailed Description

Use MolDescriptors.h in client code.

Definition in file MolSurf.h.