Chem.Fragments

Package Chem :: Module Fragments |
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# Module Fragments

source code

    functions to match a bunch of fragment descriptors from a file

    No user-servicable parts inside.  ;-)

Functions | [hide private]
_CountMatches(mol, patt, unique=1) | source code
_LoadPatterns(fileName=None) | source code
fr_Al_COO(x, y=1, z=<Chem.rdchem.Mol object at 0x8730144>) Number of aliphatic carboxylic acids | source code
fr_Al_OH(x, y=1, z=<Chem.rdchem.Mol object at 0x8722e64>) Number of aliphatic hydroxyl groups | source code
fr_Al_OH_noTert(x, y=1, z=<Chem.rdchem.Mol object at 0x873448c>) Number of aliphatic hydroxyl groups excluding tert-OH | source code
fr_ArN(x, y=1, z=<Chem.rdchem.Mol object at 0x873487c>) Number of N functional groups attached to aromatics | source code
fr_Ar_COO(x, y=1, z=<Chem.rdchem.Mol object at 0x873010c>) Number of Aromatic carboxylic acide | source code
fr_Ar_N(x, y=1, z=<Chem.rdchem.Mol object at 0x87307d4>) Number of aromatic nitrogens | source code
fr_Ar_NH(x, y=1, z=<Chem.rdchem.Mol object at 0x873087c>) Number of aromatic amines | source code
fr_Ar_OH(x, y=1, z=<Chem.rdchem.Mol object at 0x8722ed4>) Number of aromatic hydroxyl groups | source code
fr_COO(x, y=1, z=<Chem.rdchem.Mol object at 0x8730294>) Number of carboxylic acids | source code
fr_COO2(x, y=1, z=<Chem.rdchem.Mol object at 0x873025c>) Number of carboxylic acids | source code
fr_C_O(x, y=1, z=<Chem.rdchem.Mol object at 0x8722c34>) Number of carbonyl O | source code
fr_C_O_noCOO(x, y=1, z=<Chem.rdchem.Mol object at 0x8722df4>) Number of carbonyl O, excluding COOH | source code
fr_C_S(x, y=1, z=<Chem.rdchem.Mol object at 0x87314c4>) Number of thiocarbonyl | source code
fr_HOCCN(x, y=1, z=<Chem.rdchem.Mol object at 0x87348ec>) Number of C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic | source code
fr_Imine(x, y=1, z=<Chem.rdchem.Mol object at 0x8730924>) Number of Imines | source code
fr_NH0(x, y=1, z=<Chem.rdchem.Mol object at 0x873072c>) Number of Tertiary amines | source code
fr_NH1(x, y=1, z=<Chem.rdchem.Mol object at 0x8730684>) Number of Secondary amines | source code
fr_NH2(x, y=1, z=<Chem.rdchem.Mol object at 0x87305dc>) Number of Primary amines | source code
fr_N_O(x, y=1, z=<Chem.rdchem.Mol object at 0x8730c34>) Number of hydroxylamine groups | source code
fr_Ndealkylation1(x, y=1, z=<Chem.rdchem.Mol object at 0x87346bc>) Number of XCCNR groups | source code
fr_Ndealkylation2(x, y=1, z=<Chem.rdchem.Mol object at 0x873472c>) Number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N) | source code
fr_Nhpyrrole(x, y=1, z=<Chem.rdchem.Mol object at 0x87310d4>) Number of H-pyrrole nitrogens | source code
fr_SH(x, y=1, z=<Chem.rdchem.Mol object at 0x8731454>) Number of thiol groups | source code
fr_aldehyde(x, y=1, z=<Chem.rdchem.Mol object at 0x873048c>) Number of aldehydes | source code
fr_alkyl_carbamate(x, y=1, z=<Chem.rdchem.Mol object at 0x873479c>) Number of alkyl carbamates (subject to hydrolysis) | source code
fr_alkyl_halide(x, y=1, z=<Chem.rdchem.Mol object at 0x87313ac>) Number of alkyl halides | source code
fr_allylic_oxid(x, y=1, z=<Chem.rdchem.Mol object at 0x87345dc>) Number of allylic oxidation sites excluding steroid dienone | source code
fr_amide(x, y=1, z=<Chem.rdchem.Mol object at 0x8730e2c>) Number of amides | source code
fr_amidine(x, y=1, z=<Chem.rdchem.Mol object at 0x8730e9c>) Number of amidine groups | source code
fr_aniline(x, y=1, z=<Chem.rdchem.Mol object at 0x8730844>) Number of anilines | source code
fr_aryl_methyl(x, y=1, z=<Chem.rdchem.Mol object at 0x873464c>) Number of aryl methyl sites for hydroxylation | source code
fr_azide(x, y=1, z=<Chem.rdchem.Mol object at 0x8730dbc>) Number of azide groups | source code
fr_azo(x, y=1, z=<Chem.rdchem.Mol object at 0x8730cdc>) Number of azo groups | source code
fr_barbitur(x, y=1, z=<Chem.rdchem.Mol object at 0x873179c>) Number of barbiturate groups | source code
fr_benzene(x, y=1, z=<Chem.rdchem.Mol object at 0x8734144>) Number of benzene rings | source code
fr_benzodiazepine(x, y=1, z=<Chem.rdchem.Mol object at 0x87344fc>) Number of benzodiazepines with no additional fused rings | source code
fr_bicyclic(x, y=1, z=<Chem.rdchem.Mol object at 0x8734064>) Bicyclic | source code
fr_diazo(x, y=1, z=<Chem.rdchem.Mol object at 0x8730d4c>) Number of diazo groups | source code
fr_dihydropyridine(x, y=1, z=<Chem.rdchem.Mol object at 0x87343e4>) Number of dihydropyridines | source code
fr_epoxide(x, y=1, z=<Chem.rdchem.Mol object at 0x8731ed4>) Number of epoxide rings | source code
fr_ester(x, y=1, z=<Chem.rdchem.Mol object at 0x873009c>) Number of esters | source code
fr_ether(x, y=1, z=<Chem.rdchem.Mol object at 0x87303ac>) Number of ether oxygens (including phenoxy) | source code
fr_furan(x, y=1, z=<Chem.rdchem.Mol object at 0x8731924>) Number of furan rings | source code
fr_guanido(x, y=1, z=<Chem.rdchem.Mol object at 0x873102c>) Number of guanidine groups | source code
fr_halogen(x, y=1, z=<Chem.rdchem.Mol object at 0x8731304>) Number of halogens | source code
fr_hdrzine(x, y=1, z=<Chem.rdchem.Mol object at 0x8730a74>) Number of hydrazine groups | source code
fr_hdrzone(x, y=1, z=<Chem.rdchem.Mol object at 0x8730b54>) Number of hydrazone groups | source code
fr_imidazole(x, y=1, z=<Chem.rdchem.Mol object at 0x873195c>) Number of imidazole rings | source code
fr_imide(x, y=1, z=<Chem.rdchem.Mol object at 0x873109c>) Number of imide groups | source code
fr_isocyan(x, y=1, z=<Chem.rdchem.Mol object at 0x873117c>) Number of isocyanates | source code
fr_isothiocyan(x, y=1, z=<Chem.rdchem.Mol object at 0x873125c>) Number of isothiocyanates | source code
fr_ketone(x, y=1, z=<Chem.rdchem.Mol object at 0x8730304>) Number of ketones | source code
fr_ketone_Topliss(x, y=1, z=<Chem.rdchem.Mol object at 0x873480c>) Number of ketones excluding diaryl, a,b-unsat. | source code
fr_lactam(x, y=1, z=<Chem.rdchem.Mol object at 0x8731d84>) Number of beta lactams | source code
fr_lactone(x, y=1, z=<Chem.rdchem.Mol object at 0x8731e64>) Number of cyclic esters (lactones) | source code
fr_methoxy(x, y=1, z=<Chem.rdchem.Mol object at 0x8722fb4>) Number of methoxy groups -OCH3 | source code
fr_morpholine(x, y=1, z=<Chem.rdchem.Mol object at 0x8731dbc>) Number of morpholine rings | source code
fr_nitrile(x, y=1, z=<Chem.rdchem.Mol object at 0x8730994>) Number of nitriles | source code
fr_nitro(x, y=1, z=<Chem.rdchem.Mol object at 0x8730bc4>) Number of nitro groups | source code
fr_nitro_arom(x, y=1, z=<Chem.rdchem.Mol object at 0x8734294>) Number of nitro benzene ring substituents | source code
fr_nitro_arom_nonortho(x, y=1, z=<Chem.rdchem.Mol object at 0x8734304>) Number of non-ortho nitro benzene ring substituents | source code
fr_nitroso(x, y=1, z=<Chem.rdchem.Mol object at 0x8730ae4>) Number of nitroso groups, excluding NO2 | source code
fr_oxazole(x, y=1, z=<Chem.rdchem.Mol object at 0x8731ae4>) Number of oxazole rings | source code
fr_oxime(x, y=1, z=<Chem.rdchem.Mol object at 0x8722f44>) Number of oxime groups | source code
fr_para_hydroxylation(x, y=1, z=<Chem.rdchem.Mol object at 0x873456c>) Number of para-hydroxylation sites | source code
fr_phenol(x, y=1, z=<Chem.rdchem.Mol object at 0x873041c>) Number of phenols | source code
fr_phenol_noOrthoHbond(x, y=1, z=<Chem.rdchem.Mol object at 0x8734374>) Number of phenolic OH excluding ortho intramolecular Hbond substituents | source code
fr_phos_acid(x, y=1, z=<Chem.rdchem.Mol object at 0x87341b4>) Number of phosphoric acid groups | source code
fr_phos_ester(x, y=1, z=<Chem.rdchem.Mol object at 0x8734224>) Number of phosphoric ester groups | source code
fr_piperdine(x, y=1, z=<Chem.rdchem.Mol object at 0x8731c6c>) Number of piperdine rings | source code
fr_piperzine(x, y=1, z=<Chem.rdchem.Mol object at 0x8731d14>) Number of piperzine rings | source code
fr_priamide(x, y=1, z=<Chem.rdchem.Mol object at 0x8730ed4>) Number of primary amides | source code
fr_prisulfonamd(x, y=1, z=<Chem.rdchem.Mol object at 0x87316f4>) Number of primary sulfonamides | source code
fr_pyridine(x, y=1, z=<Chem.rdchem.Mol object at 0x8731b54>) Number of pyridine rings | source code
fr_quatN(x, y=1, z=<Chem.rdchem.Mol object at 0x8730534>) Number of quarternary nitrogens | source code
fr_sulfide(x, y=1, z=<Chem.rdchem.Mol object at 0x8731374>) Number of thioether | source code
fr_sulfonamd(x, y=1, z=<Chem.rdchem.Mol object at 0x87315dc>) Number of sulfonamides | source code
fr_sulfone(x, y=1, z=<Chem.rdchem.Mol object at 0x8731534>) Number of sulfone groups | source code
fr_term_acetylene(x, y=1, z=<Chem.rdchem.Mol object at 0x87318b4>) Number of terminal acetylenes | source code
fr_tetrazole(x, y=1, z=<Chem.rdchem.Mol object at 0x8731f44>) Number of tetrazole rings | source code
fr_thiazole(x, y=1, z=<Chem.rdchem.Mol object at 0x8731a04>) Number of thiazole rings | source code
fr_thiocyan(x, y=1, z=<Chem.rdchem.Mol object at 0x87311ec>) Number of thiocyanates | source code
fr_thiophene(x, y=1, z=<Chem.rdchem.Mol object at 0x8731a74>) Number of thiophene rings | source code
fr_unbrch_alkane(x, y=1, z=<Chem.rdchem.Mol object at 0x8731fb4>) Number of unbranched alkanes of at least 4 members (excludes halogenated alkanes) | source code
fr_urea(x, y=1, z=<Chem.rdchem.Mol object at 0x8731684>) Number of urea groups | source code

Variables | [hide private]
| defaultPatternFileName = ``'``/scratch/RDKit_Q32008_1/Data/Fragmen``...``
| fns = ``[``(``'``fr_C_O``'``,` <function <lambda> at 0x8722dbc>`)``,` `(``'``fr_C_O_``...``
| fn = `None`
| name = ``'``fr_HOCCN``'``

Function Details | [hide private]

### fr_ketone_Topliss(x, y=1, z=<Chem.rdchem.Mol object at 0x873480c>) | source code
    Number of ketones excluding diaryl, a,b-unsat. dienones, heteroatom on Calpha

Variables Details | [hide private]

  ### defaultPatternFileName Value:
      '/scratch/RDKit_Q32008_1/Data/FragmentDescriptors.csv'

  ### fns Value:
      []