rdkit.Chem.Descriptors

Package rdkit :: Package Chem :: Module Descriptors |
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# 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 = ``[``(``'``MinAbsPartialCharge``'``,` <__builtin__.function obj`...``
| __package__ = ``'``rdkit.Chem``'``
| descList = ``[``(``'``MinAbsPartialCharge``'``,` <__builtin__.function obje`...``

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
    >>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)O'))
    18
    >>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)[O-]'))
    18
    >>> NumValenceElectrons(Chem.MolFromSmiles('C(=O)'))
    12

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

    >>> NumRadicalElectrons(Chem.MolFromSmiles('CC'))
    0
    >>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH3]'))
    0
    >>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH2]'))
    1
    >>> NumRadicalElectrons(Chem.MolFromSmiles('C[CH]'))
    2
    >>> NumRadicalElectrons(Chem.MolFromSmiles('C[C]'))
    3

Variables Details | [hide private]

  ### _descList Value:
      [('MinAbsPartialCharge', <__builtin__.function object>),
       ('NumRadicalElectrons', <__builtin__.function object>),
       ('HeavyAtomMolWt', <__builtin__.function object>),
       ('MaxAbsEStateIndex', <__builtin__.function object>),
       ('MaxAbsPartialCharge', <__builtin__.function object>),
       ('MaxEStateIndex', <__builtin__.function object>),
       ('MinPartialCharge', <__builtin__.function object>),
       ('ExactMolWt', <__builtin__.function object>),
      ...

  ### descList Value:
      [('MinAbsPartialCharge', <__builtin__.function object>),
       ('NumRadicalElectrons', <__builtin__.function object>),
       ('HeavyAtomMolWt', <__builtin__.function object>),
       ('MaxAbsEStateIndex', <__builtin__.function object>),
       ('MaxAbsPartialCharge', <__builtin__.function object>),
       ('MaxEStateIndex', <__builtin__.function object>),
       ('MinPartialCharge', <__builtin__.function object>),
       ('ExactMolWt', <__builtin__.function object>),
      ...