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RDKit
Open-source cheminformatics and machine learning.
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Namespaces | |
detail | |
Classes | |
class | CrippenParamCollection |
singleton class for retrieving Crippen parameters More... | |
class | CrippenParams |
a class used to store Crippen parameters More... | |
Functions | |
double | calcChi0v (const ROMol &mol, bool force=false) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More... | |
double | calcChi1v (const ROMol &mol, bool force=false) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More... | |
double | calcChi2v (const ROMol &mol, bool force=false) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More... | |
double | calcChi3v (const ROMol &mol, bool force=false) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More... | |
double | calcChi4v (const ROMol &mol, bool force=false) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More... | |
double | calcChiNv (const ROMol &mol, unsigned int n, bool force=false) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) More... | |
double | calcChi0n (const ROMol &mol, bool force=false) |
double | calcChi1n (const ROMol &mol, bool force=false) |
double | calcChi2n (const ROMol &mol, bool force=false) |
double | calcChi3n (const ROMol &mol, bool force=false) |
double | calcChi4n (const ROMol &mol, bool force=false) |
double | calcChiNn (const ROMol &mol, unsigned int n, bool force=false) |
double | calcHallKierAlpha (const ROMol &mol, std::vector< double > *atomContribs=0) |
double | calcKappa1 (const ROMol &mol) |
double | calcKappa2 (const ROMol &mol) |
double | calcKappa3 (const ROMol &mol) |
void | 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 | 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... | |
unsigned int | calcLipinskiHBA (const ROMol &mol) |
calculates the standard Lipinski HBA definition (number of Ns and Os) More... | |
unsigned int | calcLipinskiHBD (const ROMol &mol) |
calculates the standard Lipinski HBA definition (number of N-H and O-H bonds) More... | |
unsigned int | calcNumRotatableBonds (const ROMol &mol, bool useStrictDefinition=true) |
calculates the number of rotatable bonds More... | |
unsigned int | calcNumHBD (const ROMol &mol) |
calculates the number of H-bond donors More... | |
unsigned int | calcNumHBA (const ROMol &mol) |
calculates the number of H-bond acceptors More... | |
unsigned int | calcNumHeteroatoms (const ROMol &mol) |
calculates the number of heteroatoms More... | |
unsigned int | calcNumAmideBonds (const ROMol &mol) |
calculates the number of amide bonds More... | |
double | calcFractionCSP3 (const ROMol &mol) |
calculates the fraction of carbons that are SP3 hybridized More... | |
unsigned int | calcNumRings (const ROMol &mol) |
calculates the number of SSSR rings More... | |
unsigned int | calcNumAromaticRings (const ROMol &mol) |
calculates the number of aromatic SSSR rings More... | |
unsigned int | calcNumAliphaticRings (const ROMol &mol) |
calculates the number of aliphatic (at least one non-aromatic bond) SSSR rings More... | |
unsigned int | calcNumSaturatedRings (const ROMol &mol) |
calculates the number of saturated SSSR rings More... | |
unsigned int | calcNumHeterocycles (const ROMol &mol) |
calculates the number of SSSR heterocycles More... | |
unsigned int | calcNumAromaticHeterocycles (const ROMol &mol) |
calculates the number of aromatic SSSR heterocycles More... | |
unsigned int | calcNumAromaticCarbocycles (const ROMol &mol) |
calculates the number of aromatic SSSR carbocycles More... | |
unsigned int | calcNumSaturatedHeterocycles (const ROMol &mol) |
calculates the number of saturated SSSR heterocycles More... | |
unsigned int | calcNumSaturatedCarbocycles (const ROMol &mol) |
calculates the number of saturated SSSR carbocycles More... | |
unsigned int | calcNumAliphaticHeterocycles (const ROMol &mol) |
calculates the number of aliphatic (at least one non-aromatic bond) SSSR heterocycles More... | |
unsigned int | calcNumAliphaticCarbocycles (const ROMol &mol) |
calculates the number of aliphatic (at least one non-aromatic bond) SSSR carbocycles More... | |
double | calcAMW (const ROMol &mol, bool onlyHeavy=false) |
double | calcExactMW (const ROMol &mol, bool onlyHeavy=false) |
std::string | calcMolFormula (const ROMol &mol, bool separateIsotopes=false, bool abbreviateHIsotopes=true) |
double | 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 More... | |
double | calcLabuteASA (const ROMol &mol, bool includeHs=true, bool force=false) |
calculates Labute's Approximate Surface Area (ASA from MOE) More... | |
double | getTPSAAtomContribs (const ROMol &mol, std::vector< double > &Vi, bool force=false) |
calculates atomic contributions to the TPSA value More... | |
double | calcTPSA (const ROMol &mol, bool force=false) |
calculates the TPSA value for a molecule More... | |
std::vector< double > | calcSlogP_VSA (const ROMol &mol, std::vector< double > *bins=0, bool force=false) |
std::vector< double > | calcSMR_VSA (const ROMol &mol, std::vector< double > *bins=0, bool force=false) |
std::vector< double > | calcPEOE_VSA (const ROMol &mol, std::vector< double > *bins=0, bool force=false) |
std::vector< unsigned int > | calcMQNs (const ROMol &mol, bool force=false) |
calculates MQN descriptors More... | |
Variables | |
const std::string | chi0vVersion ="1.2.0" |
const std::string | chi1vVersion ="1.2.0" |
const std::string | chi2vVersion ="1.2.0" |
const std::string | chi3vVersion ="1.2.0" |
const std::string | chi4vVersion ="1.2.0" |
const std::string | chiNvVersion ="1.2.0" |
const std::string | chi0nVersion ="1.2.0" |
const std::string | chi1nVersion ="1.2.0" |
const std::string | chi2nVersion ="1.2.0" |
const std::string | chi3nVersion ="1.2.0" |
const std::string | chi4nVersion ="1.2.0" |
const std::string | chiNnVersion ="1.2.0" |
const std::string | hallKierAlphaVersion ="1.2.0" |
const std::string | kappa1Version ="1.1.0" |
const std::string | kappa2Version ="1.1.0" |
const std::string | kappa3Version ="1.1.0" |
const std::string | crippenVersion ="1.2.0" |
const std::string | lipinskiHBAVersion ="1.0.0" |
const std::string | lipinskiHBDVersion ="2.0.0" |
const std::string | NumRotatableBondsVersion |
const std::string | NumHBDVersion |
const std::string | NumHBAVersion |
const std::string | NumHeteroatomsVersion |
const std::string | NumAmideBondsVersion |
const std::string | FractionCSP3Version |
const std::string | NumRingsVersion |
const std::string | NumAromaticRingsVersion |
const std::string | NumAliphaticRingsVersion |
const std::string | NumSaturatedRingsVersion |
const std::string | NumHeterocyclesVersion |
const std::string | NumAromaticHeterocyclesVersion |
const std::string | NumAromaticCarbocyclesVersion |
const std::string | NumSaturatedHeterocyclesVersion |
const std::string | NumSaturatedCarbocyclesVersion |
const std::string | NumAliphaticHeterocyclesVersion |
const std::string | NumAliphaticCarbocyclesVersion |
const std::string | labuteASAVersion ="1.0.2" |
const std::string | tpsaVersion ="1.1.0" |
const std::string | MQNVersion ="1.0.0" |
double RDKit::Descriptors::calcAMW | ( | const ROMol & | mol, |
bool | onlyHeavy = false |
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Calculates a molecule's average molecular weight
mol | the molecule of interest |
onlyHeavy | (optional) if this is true (the default is false), only heavy atoms will be included in the MW calculation |
double RDKit::Descriptors::calcChi0n | ( | const ROMol & | mol, |
bool | force = false |
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) |
Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.
mol | the molecule of interest |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcChi0v | ( | const ROMol & | mol, |
bool | force = false |
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) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
mol | the molecule of interest |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcChi1n | ( | const ROMol & | mol, |
bool | force = false |
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) |
Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.
mol | the molecule of interest |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcChi1v | ( | const ROMol & | mol, |
bool | force = false |
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) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
mol | the molecule of interest |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcChi2n | ( | const ROMol & | mol, |
bool | force = false |
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) |
Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.
mol | the molecule of interest |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcChi2v | ( | const ROMol & | mol, |
bool | force = false |
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) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
mol | the molecule of interest |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcChi3n | ( | const ROMol & | mol, |
bool | force = false |
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) |
Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.
mol | the molecule of interest |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcChi3v | ( | const ROMol & | mol, |
bool | force = false |
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) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
mol | the molecule of interest |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcChi4n | ( | const ROMol & | mol, |
bool | force = false |
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) |
Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.
mol | the molecule of interest |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcChi4v | ( | const ROMol & | mol, |
bool | force = false |
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) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
mol | the molecule of interest |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcChiNn | ( | const ROMol & | mol, |
unsigned int | n, | ||
bool | force = false |
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) |
Similar to Hall Kier ChiXv, but uses nVal instead of valence This makes a big difference after we get out of the first row.
mol | the molecule of interest |
n | the order of the connectivity index |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcChiNv | ( | const ROMol & | mol, |
unsigned int | n, | ||
bool | force = false |
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) |
From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)
mol | the molecule of interest |
n | the order of the connectivity index |
force | forces the value to be recalculated instead of pulled from the cache |
void RDKit::Descriptors::calcCrippenDescriptors | ( | const ROMol & | mol, |
double & | logp, | ||
double & | mr, | ||
bool | includeHs = true , |
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bool | force = false |
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) |
generate Wildman-Crippen LogP and MR estimates for a molecule
Uses an atom-based scheme based on the values in the paper: S. A. Wildman and G. M. Crippen JCICS 39 868-873 (1999)
mol | the molecule of interest |
logp | used to return the logp estimate |
mr | used to return the MR estimate |
includeHs | (optional) if this is true (the default), a copy of mol is made and Hs are added to it. If false, Hs that are not explicitly present in the graph will not be included. |
force | forces the value to be recalculated instead of pulled from the cache |
double RDKit::Descriptors::calcExactMW | ( | const ROMol & | mol, |
bool | onlyHeavy = false |
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) |
Calculates a molecule's exact molecular weight
mol | the molecule of interest |
onlyHeavy | (optional) if this is true (the default is false), only heavy atoms will be included in the MW calculation |
double RDKit::Descriptors::calcFractionCSP3 | ( | const ROMol & | mol | ) |
calculates the fraction of carbons that are SP3 hybridized
double RDKit::Descriptors::calcHallKierAlpha | ( | const ROMol & | mol, |
std::vector< double > * | atomContribs = 0 |
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calculate the Hall-Kier alpha value for a molecule From equation (58) of Rev. Comp. Chem. vol 2, 367-422, (1991)
mol | the molecule of interest |
atomContribs | if provided, this will be used to return the contributions of the individual atoms to the value. These do not neccessarily sum to the full value. Note: this can be a time-consuming calculation. |
double RDKit::Descriptors::calcKappa1 | ( | const ROMol & | mol | ) |
calculate the Hall-Kier kappa1 value for a molecule From equations (58) and (59) of Rev. Comp. Chem. vol 2, 367-422, (1991)
mol | the molecule of interest |
double RDKit::Descriptors::calcKappa2 | ( | const ROMol & | mol | ) |
calculate the Hall-Kier kappa2 value for a molecule From equations (58) and (60) of Rev. Comp. Chem. vol 2, 367-422, (1991)
mol | the molecule of interest |
double RDKit::Descriptors::calcKappa3 | ( | const ROMol & | mol | ) |
calculate the Hall-Kier kappa3 value for a molecule From equations (58), (61) and (62) of Rev. Comp. Chem. vol 2, 367-422, (1991)
mol | the molecule of interest |
double RDKit::Descriptors::calcLabuteASA | ( | const ROMol & | mol, |
bool | includeHs = true , |
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bool | force = false |
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calculates Labute's Approximate Surface Area (ASA from MOE)
Definition from P. Labute's article in the Journal of the Chemical Computing Group and J. Mol. Graph. Mod. 18 464-477 (2000)
mol | the molecule of interest |
includeHs | (optional) if this is true (the default), the contribution of H atoms to the ASA will be included. |
force | (optional) calculate the value even if it's cached. |
unsigned int RDKit::Descriptors::calcLipinskiHBA | ( | const ROMol & | mol | ) |
calculates the standard Lipinski HBA definition (number of Ns and Os)
unsigned int RDKit::Descriptors::calcLipinskiHBD | ( | const ROMol & | mol | ) |
calculates the standard Lipinski HBA definition (number of N-H and O-H bonds)
std::string RDKit::Descriptors::calcMolFormula | ( | const ROMol & | mol, |
bool | separateIsotopes = false , |
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bool | abbreviateHIsotopes = true |
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Calculates a molecule's formula
mol | the molecule of interest |
separateIsotopes | if true, isotopes will show up separately in the formula. So C[13CH2]O will give the formula: C[13C]H6O |
abbreviateHIsotopes | if true, 2H and 3H will be represented as D and T instead of [2H] and [3H]. This only applies if separateIsotopes is true |
std::vector<unsigned int> RDKit::Descriptors::calcMQNs | ( | const ROMol & | mol, |
bool | force = false |
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) |
calculates MQN descriptors
Definition from Nguyen, K. T., Blum, L. C., Van Deursen, R. & Reymond, J.-L. "Classification of Organic Molecules by Molecular Quantum Numbers." ChemMedChem 4, 1803–1805 (2009).
mol | the molecule of interest |
force | (optional) calculate the values even if they are cached. |
unsigned int RDKit::Descriptors::calcNumAliphaticCarbocycles | ( | const ROMol & | mol | ) |
calculates the number of aliphatic (at least one non-aromatic bond) SSSR carbocycles
unsigned int RDKit::Descriptors::calcNumAliphaticHeterocycles | ( | const ROMol & | mol | ) |
calculates the number of aliphatic (at least one non-aromatic bond) SSSR heterocycles
unsigned int RDKit::Descriptors::calcNumAliphaticRings | ( | const ROMol & | mol | ) |
calculates the number of aliphatic (at least one non-aromatic bond) SSSR rings
unsigned int RDKit::Descriptors::calcNumAmideBonds | ( | const ROMol & | mol | ) |
calculates the number of amide bonds
unsigned int RDKit::Descriptors::calcNumAromaticCarbocycles | ( | const ROMol & | mol | ) |
calculates the number of aromatic SSSR carbocycles
unsigned int RDKit::Descriptors::calcNumAromaticHeterocycles | ( | const ROMol & | mol | ) |
calculates the number of aromatic SSSR heterocycles
unsigned int RDKit::Descriptors::calcNumAromaticRings | ( | const ROMol & | mol | ) |
calculates the number of aromatic SSSR rings
unsigned int RDKit::Descriptors::calcNumHBA | ( | const ROMol & | mol | ) |
calculates the number of H-bond acceptors
unsigned int RDKit::Descriptors::calcNumHBD | ( | const ROMol & | mol | ) |
calculates the number of H-bond donors
unsigned int RDKit::Descriptors::calcNumHeteroatoms | ( | const ROMol & | mol | ) |
calculates the number of heteroatoms
unsigned int RDKit::Descriptors::calcNumHeterocycles | ( | const ROMol & | mol | ) |
calculates the number of SSSR heterocycles
unsigned int RDKit::Descriptors::calcNumRings | ( | const ROMol & | mol | ) |
calculates the number of SSSR rings
unsigned int RDKit::Descriptors::calcNumRotatableBonds | ( | const ROMol & | mol, |
bool | useStrictDefinition = true |
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) |
calculates the number of rotatable bonds
mol | the molecule of interest |
strict | if set, a stricter definition of rotable bonds is used this excludes amides, esters, etc. |
unsigned int RDKit::Descriptors::calcNumSaturatedCarbocycles | ( | const ROMol & | mol | ) |
calculates the number of saturated SSSR carbocycles
unsigned int RDKit::Descriptors::calcNumSaturatedHeterocycles | ( | const ROMol & | mol | ) |
calculates the number of saturated SSSR heterocycles
unsigned int RDKit::Descriptors::calcNumSaturatedRings | ( | const ROMol & | mol | ) |
calculates the number of saturated SSSR rings
std::vector<double> RDKit::Descriptors::calcPEOE_VSA | ( | const ROMol & | mol, |
std::vector< double > * | bins = 0 , |
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bool | force = false |
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) |
std::vector<double> RDKit::Descriptors::calcSlogP_VSA | ( | const ROMol & | mol, |
std::vector< double > * | bins = 0 , |
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bool | force = false |
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) |
std::vector<double> RDKit::Descriptors::calcSMR_VSA | ( | const ROMol & | mol, |
std::vector< double > * | bins = 0 , |
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bool | force = false |
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double RDKit::Descriptors::calcTPSA | ( | const ROMol & | mol, |
bool | force = false |
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) |
calculates the TPSA value for a molecule
The TPSA definition is from: P. Ertl, B. Rohde, P. Selzer Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-based Contributions and Its Application to the Prediction of Drug Transport Properties, J.Med.Chem. 43, 3714-3717, 2000
mol | the molecule of interest |
force | (optional) calculate the value even if it's cached. |
void RDKit::Descriptors::getCrippenAtomContribs | ( | const ROMol & | mol, |
std::vector< double > & | logpContribs, | ||
std::vector< double > & | mrContribs, | ||
bool | force = false , |
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std::vector< unsigned int > * | atomTypes = 0 , |
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std::vector< std::string > * | atomTypeLabels = 0 |
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) |
generate atomic contributions to the Wildman-Crippen LogP and MR estimates for a molecule
Uses an atom-based scheme based on the values in the paper: S. A. Wildman and G. M. Crippen JCICS 39 868-873 (1999)
mol | the molecule of interest |
logpContribs | used to return the logp contributions, must be equal in length to the number of atoms |
mrContribs | used to return the MR contributions, must be equal in length to the number of atoms |
force | forces the value to be recalculated instead of pulled from the cache |
atomTypes | if provided will be used to return the indices of the atom types, should be as long as the number of atoms |
atomTypeLabels | if provided will be used to return the labels of the atom types, should be as long as the number of atoms |
double RDKit::Descriptors::getLabuteAtomContribs | ( | const ROMol & | mol, |
std::vector< double > & | Vi, | ||
double & | hContrib, | ||
bool | includeHs = true , |
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bool | force = false |
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) |
calculates atomic contributions to Labute's Approximate Surface Area
Definition from P. Labute's article in the Journal of the Chemical Computing Group and J. Mol. Graph. Mod. 18 464-477 (2000)
mol | the molecule of interest |
Vi | used to return the explict atom contribs |
hContrib | used to return the H contributions (if calculated) |
includeHs | (optional) if this is true (the default), the contribution of H atoms to the ASA will be included. |
force | (optional) calculate the values even if they are cached. |
double RDKit::Descriptors::getTPSAAtomContribs | ( | const ROMol & | mol, |
std::vector< double > & | Vi, | ||
bool | force = false |
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) |
calculates atomic contributions to the TPSA value
The TPSA definition is from: P. Ertl, B. Rohde, P. Selzer Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-based Contributions and Its Application to the Prediction of Drug Transport Properties, J.Med.Chem. 43, 3714-3717, 2000
mol | the molecule of interest |
Vi | used to return the atom contribs |
force | (optional) calculate the values even if they are cached. |
const std::string RDKit::Descriptors::chi0nVersion ="1.2.0" |
Definition at line 85 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::chi0vVersion ="1.2.0" |
Definition at line 34 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::chi1nVersion ="1.2.0" |
Definition at line 94 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::chi1vVersion ="1.2.0" |
Definition at line 42 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::chi2nVersion ="1.2.0" |
Definition at line 103 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::chi2vVersion ="1.2.0" |
Definition at line 50 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::chi3nVersion ="1.2.0" |
Definition at line 112 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::chi3vVersion ="1.2.0" |
Definition at line 58 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::chi4nVersion ="1.2.0" |
Definition at line 121 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::chi4vVersion ="1.2.0" |
Definition at line 66 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::chiNnVersion ="1.2.0" |
Definition at line 131 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::chiNvVersion ="1.2.0" |
Definition at line 75 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::crippenVersion ="1.2.0" |
const std::string RDKit::Descriptors::FractionCSP3Version |
const std::string RDKit::Descriptors::hallKierAlphaVersion ="1.2.0" |
Definition at line 143 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::kappa1Version ="1.1.0" |
Definition at line 151 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::kappa2Version ="1.1.0" |
Definition at line 159 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::kappa3Version ="1.1.0" |
Definition at line 167 of file ConnectivityDescriptors.h.
const std::string RDKit::Descriptors::labuteASAVersion ="1.0.2" |
const std::string RDKit::Descriptors::lipinskiHBAVersion ="1.0.0" |
Definition at line 22 of file Lipinski.h.
const std::string RDKit::Descriptors::lipinskiHBDVersion ="2.0.0" |
Definition at line 26 of file Lipinski.h.
const std::string RDKit::Descriptors::NumAliphaticCarbocyclesVersion |
const std::string RDKit::Descriptors::NumAliphaticHeterocyclesVersion |
const std::string RDKit::Descriptors::NumAliphaticRingsVersion |
const std::string RDKit::Descriptors::NumAmideBondsVersion |
const std::string RDKit::Descriptors::NumAromaticCarbocyclesVersion |
const std::string RDKit::Descriptors::NumAromaticHeterocyclesVersion |
const std::string RDKit::Descriptors::NumAromaticRingsVersion |
const std::string RDKit::Descriptors::NumHBAVersion |
const std::string RDKit::Descriptors::NumHBDVersion |
const std::string RDKit::Descriptors::NumHeteroatomsVersion |
const std::string RDKit::Descriptors::NumHeterocyclesVersion |
const std::string RDKit::Descriptors::NumRingsVersion |
const std::string RDKit::Descriptors::NumRotatableBondsVersion |
const std::string RDKit::Descriptors::NumSaturatedCarbocyclesVersion |
const std::string RDKit::Descriptors::NumSaturatedHeterocyclesVersion |
const std::string RDKit::Descriptors::NumSaturatedRingsVersion |