Module Descriptors
source code
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MolWt(*x,
**y)
The average molecular weight of the molecule ignoring hydrogens |
source code
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_descList = [('MolWt', <function <lambda> at 0x1b8d8c0>), ('He... |
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__package__ = 'rdkit.Chem' |
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descList = [('MolWt', <function <lambda> at 0x1b8d8c0>), ('Hea... |
Imports:
Chem,
collections,
_rdMolDescriptors,
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,
HallKierAlpha,
HeavyAtomCount,
Ipc,
Kappa1,
Kappa2,
Kappa3,
LabuteASA,
MolLogP,
MolMR,
NHOHCount,
NOCount,
NumHAcceptors,
NumHDonors,
NumHeteroatoms,
NumRotatableBonds,
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
The average molecular weight of the molecule ignoring hydrogens
>>> MolWt(Chem.MolFromSmiles('CC'))
30.07...
>>> MolWt(Chem.MolFromSmiles('[NH4+].[Cl-]'))
53.49...
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The average molecular weight of the molecule ignoring hydrogens
>>> HeavyAtomMolWt(Chem.MolFromSmiles('CC'))
24.02...
>>> HeavyAtomMolWt(Chem.MolFromSmiles('[NH4+].[Cl-]'))
49.46...
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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
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DEPRECATED: this is now implemented in C++
Return the molecular formula
contribution from Andrew Dalke
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