Lipinski.h File Reference

Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code. More...

Go to the source code of this file.

## Namespaces

| RDKit
| Includes a bunch of functionality for handling Atom and Bond queries.
| RDKit::Descriptors

## Enumerations

enum | RDKit::Descriptors::NumRotatableBondsOptions { RDKit::Descriptors::Default = -1, RDKit::Descriptors::NonStrict = 0, RDKit::Descriptors::Strict = 1, RDKit::Descriptors::StrictLinkages = 2 }

## Functions

unsigned int | RDKit::Descriptors::calcLipinskiHBA (const ROMol &mol)
| calculates the standard Lipinski HBA definition (number of Ns and Os) More...
unsigned int | RDKit::Descriptors::calcLipinskiHBD (const ROMol &mol)
| calculates the standard Lipinski HBA definition (number of N-H and O-H More...
unsigned int | RDKit::Descriptors::calcNumRotatableBonds (const ROMol &mol, NumRotatableBondsOptions useStrictDefinition=Default)
| calculates the number of rotatable bonds More...
unsigned int | RDKit::Descriptors::calcNumRotatableBonds (const ROMol &mol, bool strict)
unsigned int | RDKit::Descriptors::calcNumHBD (const ROMol &mol)
| calculates the number of H-bond donors More...
unsigned int | RDKit::Descriptors::calcNumHBA (const ROMol &mol)
| calculates the number of H-bond acceptors More...
unsigned int | RDKit::Descriptors::calcNumHeteroatoms (const ROMol &mol)
| calculates the number of heteroatoms More...
unsigned int | RDKit::Descriptors::calcNumAmideBonds (const ROMol &mol)
| calculates the number of amide bonds More...
double | RDKit::Descriptors::calcFractionCSP3 (const ROMol &mol)
| calculates the fraction of carbons that are SP3 hybridized More...
unsigned int | RDKit::Descriptors::calcNumRings (const ROMol &mol)
| calculates the number of SSSR rings More...
unsigned int | RDKit::Descriptors::calcNumAromaticRings (const ROMol &mol)
| calculates the number of aromatic SSSR rings More...
unsigned int | RDKit::Descriptors::calcNumAliphaticRings (const ROMol &mol)
| calculates the number of aliphatic (at least one non-aromatic bond) SSSR More...
unsigned int | RDKit::Descriptors::calcNumSaturatedRings (const ROMol &mol)
| calculates the number of saturated SSSR rings More...
unsigned int | RDKit::Descriptors::calcNumHeterocycles (const ROMol &mol)
| calculates the number of SSSR heterocycles More...
unsigned int | RDKit::Descriptors::calcNumAromaticHeterocycles (const ROMol &mol)
| calculates the number of aromatic SSSR heterocycles More...
unsigned int | RDKit::Descriptors::calcNumAromaticCarbocycles (const ROMol &mol)
| calculates the number of aromatic SSSR carbocycles More...
unsigned int | RDKit::Descriptors::calcNumSaturatedHeterocycles (const ROMol &mol)
| calculates the number of saturated SSSR heterocycles More...
unsigned int | RDKit::Descriptors::calcNumSaturatedCarbocycles (const ROMol &mol)
| calculates the number of saturated SSSR carbocycles More...
unsigned int | RDKit::Descriptors::calcNumAliphaticHeterocycles (const ROMol &mol)
| calculates the number of aliphatic (at least one non-aromatic bond) SSSR More...
unsigned int | RDKit::Descriptors::calcNumAliphaticCarbocycles (const ROMol &mol)
| calculates the number of aliphatic (at least one non-aromatic bond) SSSR More...
unsigned int | RDKit::Descriptors::calcNumSpiroAtoms (const ROMol &mol, std::vector< unsigned int > *atoms=NULL)
| calculates the number of spiro atoms (atoms shared between rings that share More...
unsigned int | RDKit::Descriptors::calcNumBridgeheadAtoms (const ROMol &mol, std::vector< unsigned int > *atoms=NULL)
| calculates the number of bridgehead atoms (atoms shared between rings that More...

## Variables

const std::string | RDKit::Descriptors::lipinskiHBAVersion = "1.0.0"
const std::string | RDKit::Descriptors::lipinskiHBDVersion = "2.0.0"
const std::string | RDKit::Descriptors::NumRotatableBondsVersion
const std::string | RDKit::Descriptors::NumHBDVersion
const std::string | RDKit::Descriptors::NumHBAVersion
const std::string | RDKit::Descriptors::NumHeteroatomsVersion
const std::string | RDKit::Descriptors::NumAmideBondsVersion
const std::string | RDKit::Descriptors::FractionCSP3Version
const std::string | RDKit::Descriptors::NumRingsVersion
const std::string | RDKit::Descriptors::NumAromaticRingsVersion
const std::string | RDKit::Descriptors::NumAliphaticRingsVersion
const std::string | RDKit::Descriptors::NumSaturatedRingsVersion
const std::string | RDKit::Descriptors::NumHeterocyclesVersion
const std::string | RDKit::Descriptors::NumAromaticHeterocyclesVersion
const std::string | RDKit::Descriptors::NumAromaticCarbocyclesVersion
const std::string | RDKit::Descriptors::NumSaturatedHeterocyclesVersion
const std::string | RDKit::Descriptors::NumSaturatedCarbocyclesVersion
const std::string | RDKit::Descriptors::NumAliphaticHeterocyclesVersion
const std::string | RDKit::Descriptors::NumAliphaticCarbocyclesVersion
const std::string | RDKit::Descriptors::NumSpiroAtomsVersion
const std::string | RDKit::Descriptors::NumBridgeheadAtomsVersion

## Detailed Description

Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.

Definition in file Lipinski.h.