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RDKit
Open-source cheminformatics and machine learning.
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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 | |
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 bonds) More... | |
unsigned int | RDKit::Descriptors::calcNumRotatableBonds (const ROMol &mol, bool useStrictDefinition=true) |
calculates the number of rotatable bonds More... | |
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 rings 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 heterocycles More... | |
unsigned int | RDKit::Descriptors::calcNumAliphaticCarbocycles (const ROMol &mol) |
calculates the number of aliphatic (at least one non-aromatic bond) SSSR carbocycles More... | |
Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.
Definition in file Lipinski.h.