Package rdkit :: Package Chem :: Module Descriptors
[hide private]
[frames] | no frames]

Module Descriptors

source code

Functions [hide private]
 
_isCallable(thing) source code
 
_setupDescriptors(namespace) source code
 
MolWt(*x, **y)
The average molecular weight of the molecule
source code
 
HeavyAtomMolWt(x)
The average molecular weight of the molecule ignoring hydrogens
source code
 
ExactMolWt(*x, **y)
The exact molecular weight of the molecule
source code
 
NumValenceElectrons(mol)
The number of valence electrons the molecule has
source code
 
NumRadicalElectrons(mol)
The number of radical electrons the molecule has (says nothing about spin state)
source code
 
_ChargeDescriptors(mol, force=False) source code
 
MaxPartialCharge(mol, force=False) source code
 
MinPartialCharge(mol, force=False) source code
 
MaxAbsPartialCharge(mol, force=False) source code
 
MinAbsPartialCharge(mol, force=False) source code
 
_test() source code
Variables [hide private]
  _descList = []
  __package__ = 'rdkit.Chem'
  descList = []

Imports: Chem, rdPartialCharges, collections, _rdMolDescriptors, MaxEStateIndex, MinEStateIndex, MaxAbsEStateIndex, MinAbsEStateIndex, BalabanJ, BertzCT, Chi0, Chi0n, Chi0v, Chi1, Chi1n, Chi1v, Chi2n, Chi2v, Chi3n, Chi3v, Chi4n, Chi4v, EState_VSA1, EState_VSA10, EState_VSA11, EState_VSA2, EState_VSA3, EState_VSA4, EState_VSA5, EState_VSA6, EState_VSA7, EState_VSA8, EState_VSA9, FractionCSP3, HallKierAlpha, HeavyAtomCount, Ipc, Kappa1, Kappa2, Kappa3, LabuteASA, MolLogP, MolMR, NHOHCount, NOCount, NumAliphaticCarbocycles, NumAliphaticHeterocycles, NumAliphaticRings, NumAromaticCarbocycles, NumAromaticHeterocycles, NumAromaticRings, NumHAcceptors, NumHDonors, NumHeteroatoms, NumRotatableBonds, NumSaturatedCarbocycles, NumSaturatedHeterocycles, NumSaturatedRings, PEOE_VSA1, PEOE_VSA10, PEOE_VSA11, PEOE_VSA12, PEOE_VSA13, PEOE_VSA14, PEOE_VSA2, PEOE_VSA3, PEOE_VSA4, PEOE_VSA5, PEOE_VSA6, PEOE_VSA7, PEOE_VSA8, PEOE_VSA9, RingCount, SMR_VSA1, SMR_VSA10, SMR_VSA2, SMR_VSA3, SMR_VSA4, SMR_VSA5, SMR_VSA6, SMR_VSA7, SMR_VSA8, SMR_VSA9, SlogP_VSA1, SlogP_VSA10, SlogP_VSA11, SlogP_VSA12, SlogP_VSA2, SlogP_VSA3, SlogP_VSA4, SlogP_VSA5, SlogP_VSA6, SlogP_VSA7, SlogP_VSA8, SlogP_VSA9, TPSA, VSA_EState1, VSA_EState10, VSA_EState2, VSA_EState3, VSA_EState4, VSA_EState5, VSA_EState6, VSA_EState7, VSA_EState8, VSA_EState9, fr_Al_COO, fr_Al_OH, fr_Al_OH_noTert, fr_ArN, fr_Ar_COO, fr_Ar_N, fr_Ar_NH, fr_Ar_OH, fr_COO, fr_COO2, fr_C_O, fr_C_O_noCOO, fr_C_S, fr_HOCCN, fr_Imine, fr_NH0, fr_NH1, fr_NH2, fr_N_O, fr_Ndealkylation1, fr_Ndealkylation2, fr_Nhpyrrole, fr_SH, fr_aldehyde, fr_alkyl_carbamate, fr_alkyl_halide, fr_allylic_oxid, fr_amide, fr_amidine, fr_aniline, fr_aryl_methyl, fr_azide, fr_azo, fr_barbitur, fr_benzene, fr_benzodiazepine, fr_bicyclic, fr_diazo, fr_dihydropyridine, fr_epoxide, fr_ester, fr_ether, fr_furan, fr_guanido, fr_halogen, fr_hdrzine, fr_hdrzone, fr_imidazole, fr_imide, fr_isocyan, fr_isothiocyan, fr_ketone, fr_ketone_Topliss, fr_lactam, fr_lactone, fr_methoxy, fr_morpholine, fr_nitrile, fr_nitro, fr_nitro_arom, fr_nitro_arom_nonortho, fr_nitroso, fr_oxazole, fr_oxime, fr_para_hydroxylation, fr_phenol, fr_phenol_noOrthoHbond, fr_phos_acid, fr_phos_ester, fr_piperdine, fr_piperzine, fr_priamide, fr_prisulfonamd, fr_pyridine, fr_quatN, fr_sulfide, fr_sulfonamd, fr_sulfone, fr_term_acetylene, fr_tetrazole, fr_thiazole, fr_thiocyan, fr_thiophene, fr_unbrch_alkane, fr_urea


Function Details [hide private]

MolWt(*x, **y)

source code 
The average molecular weight of the molecule

>>> MolWt(Chem.MolFromSmiles('CC'))
30.07...
>>> MolWt(Chem.MolFromSmiles('[NH4+].[Cl-]'))
53.49...

HeavyAtomMolWt(x)

source code 
The average molecular weight of the molecule ignoring hydrogens

>>> HeavyAtomMolWt(Chem.MolFromSmiles('CC'))
24.02...
>>> HeavyAtomMolWt(Chem.MolFromSmiles('[NH4+].[Cl-]'))
49.46...

ExactMolWt(*x, **y)

source code 
The exact molecular weight of the molecule

>>> ExactMolWt(Chem.MolFromSmiles('CC'))
30.04...
>>> ExactMolWt(Chem.MolFromSmiles('[13CH3]C'))
31.05...

NumValenceElectrons(mol)

source code 
The number of valence electrons the molecule has

>>> NumValenceElectrons(Chem.MolFromSmiles('CC'))
14.0
>>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)O'))
18.0
>>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)[O-]'))
18.0
>>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)'))
12.0

NumRadicalElectrons(mol)

source code 
The number of radical electrons the molecule has
  (says nothing about spin state)

>>> NumRadicalElectrons(Chem.MolFromSmiles('CC'))
0.0
>>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH3]'))
0.0
>>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH2]'))
1.0
>>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH]'))
2.0
>>> NumRadicalElectrons(Chem.MolFromSmiles('C[C]'))
3.0