|
|
|
|
|
|
|
|
fr_Al_COO(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936daac>)
Number of aliphatic carboxylic acids |
source code
|
|
|
|
fr_Al_OH(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936d80c>)
Number of aliphatic hydroxyl groups |
source code
|
|
|
|
fr_Al_OH_noTert(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376df4>)
Number of aliphatic hydroxyl groups excluding tert-OH |
source code
|
|
|
|
fr_ArN(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9379224>)
Number of N functional groups attached to aromatics |
source code
|
|
|
|
fr_Ar_COO(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936da74>)
Number of Aromatic carboxylic acide |
source code
|
|
|
|
fr_Ar_N(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937517c>)
Number of aromatic nitrogens |
source code
|
|
|
|
fr_Ar_NH(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375224>)
Number of aromatic amines |
source code
|
|
|
|
fr_Ar_OH(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936d87c>)
Number of aromatic hydroxyl groups |
source code
|
|
|
|
fr_COO(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936dbfc>)
Number of carboxylic acids |
source code
|
|
|
|
fr_COO2(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936dbc4>)
Number of carboxylic acids |
source code
|
|
|
|
fr_C_O(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936d72c>)
Number of carbonyl O |
source code
|
|
|
|
fr_C_O_noCOO(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936d79c>)
Number of carbonyl O, excluding COOH |
source code
|
|
|
|
fr_C_S(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375e2c>)
Number of thiocarbonyl |
source code
|
|
|
|
fr_HOCCN(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9379294>)
Number of C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic |
source code
|
|
|
|
fr_Imine(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93752cc>)
Number of Imines |
source code
|
|
|
|
fr_NH0(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93750d4>)
Number of Tertiary amines |
source code
|
|
|
|
fr_NH1(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937502c>)
Number of Secondary amines |
source code
|
|
|
|
fr_NH2(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936df44>)
Number of Primary amines |
source code
|
|
|
|
fr_N_O(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93755dc>)
Number of hydroxylamine groups |
source code
|
|
|
|
fr_Ndealkylation1(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9379064>)
Number of XCCNR groups |
source code
|
|
|
|
fr_Ndealkylation2(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93790d4>)
Number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N) |
source code
|
|
|
|
fr_Nhpyrrole(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375a3c>)
Number of H-pyrrole nitrogens |
source code
|
|
|
|
fr_SH(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375dbc>)
Number of thiol groups |
source code
|
|
|
|
fr_aldehyde(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936ddf4>)
Number of aldehydes |
source code
|
|
|
|
fr_alkyl_carbamate(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9379144>)
Number of alkyl carbamates (subject to hydrolysis) |
source code
|
|
|
|
fr_alkyl_halide(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375d14>)
Number of alkyl halides |
source code
|
|
|
|
fr_allylic_oxid(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376f44>)
Number of allylic oxidation sites excluding steroid dienone |
source code
|
|
|
|
fr_amide(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93757d4>)
Number of amides |
source code
|
|
|
|
fr_amidine(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375844>)
Number of amidine groups |
source code
|
|
|
|
fr_aniline(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93751ec>)
Number of anilines |
source code
|
|
|
|
fr_aryl_methyl(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376fb4>)
Number of aryl methyl sites for hydroxylation |
source code
|
|
|
|
fr_azide(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375764>)
Number of azide groups |
source code
|
|
|
|
fr_azo(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375684>)
Number of azo groups |
source code
|
|
|
|
fr_barbitur(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376144>)
Number of barbiturate groups |
source code
|
|
|
|
fr_benzene(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376aac>)
Number of benzene rings |
source code
|
|
|
|
fr_benzodiazepine(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376e64>)
Number of benzodiazepines with no additional fused rings |
source code
|
|
|
|
fr_bicyclic(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93769cc>)
Bicyclic |
source code
|
|
|
|
fr_diazo(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93756f4>)
Number of diazo groups |
source code
|
|
|
|
fr_dihydropyridine(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376d4c>)
Number of dihydropyridines |
source code
|
|
|
|
fr_epoxide(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937687c>)
Number of epoxide rings |
source code
|
|
|
|
fr_ester(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936da04>)
Number of esters |
source code
|
|
|
|
fr_ether(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936dd14>)
Number of ether oxygens (including phenoxy) |
source code
|
|
|
|
fr_furan(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93762cc>)
Number of furan rings |
source code
|
|
|
|
fr_guanido(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375994>)
Number of guanidine groups |
source code
|
|
|
|
fr_halogen(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375c6c>)
Number of halogens |
source code
|
|
|
|
fr_hdrzine(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937541c>)
Number of hydrazine groups |
source code
|
|
|
|
fr_hdrzone(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93754fc>)
Number of hydrazone groups |
source code
|
|
|
|
fr_imidazole(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376304>)
Number of imidazole rings |
source code
|
|
|
|
fr_imide(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375a04>)
Number of imide groups |
source code
|
|
|
|
fr_isocyan(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375ae4>)
Number of isocyanates |
source code
|
|
|
|
fr_isothiocyan(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375bc4>)
Number of isothiocyanates |
source code
|
|
|
|
fr_ketone(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936dc6c>)
Number of ketones |
source code
|
|
|
|
|
|
|
fr_lactam(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937672c>)
Number of beta lactams |
source code
|
|
|
|
fr_lactone(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937680c>)
Number of cyclic esters (lactones) |
source code
|
|
|
|
fr_methoxy(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936d95c>)
Number of methoxy groups -OCH3 |
source code
|
|
|
|
fr_morpholine(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376764>)
Number of morpholine rings |
source code
|
|
|
|
fr_nitrile(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937533c>)
Number of nitriles |
source code
|
|
|
|
fr_nitro(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937556c>)
Number of nitro groups |
source code
|
|
|
|
fr_nitro_arom(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376bfc>)
Number of nitro benzene ring substituents |
source code
|
|
|
|
fr_nitro_arom_nonortho(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376c6c>)
Number of non-ortho nitro benzene ring substituents |
source code
|
|
|
|
fr_nitroso(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937548c>)
Number of nitroso groups, excluding NO2 |
source code
|
|
|
|
fr_oxazole(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937648c>)
Number of oxazole rings |
source code
|
|
|
|
fr_oxime(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936d8ec>)
Number of oxime groups |
source code
|
|
|
|
fr_para_hydroxylation(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376ed4>)
Number of para-hydroxylation sites |
source code
|
|
|
|
fr_phenol(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936dd84>)
Number of phenols |
source code
|
|
|
|
fr_phenol_noOrthoHbond(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376cdc>)
Number of phenolic OH excluding ortho intramolecular Hbond substituents |
source code
|
|
|
|
fr_phos_acid(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376b1c>)
Number of phosphoric acid groups |
source code
|
|
|
|
fr_phos_ester(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376b8c>)
Number of phosphoric ester groups |
source code
|
|
|
|
fr_piperdine(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9376614>)
Number of piperdine rings |
source code
|
|
|
|
fr_piperzine(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93766bc>)
Number of piperzine rings |
source code
|
|
|
|
fr_priamide(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937587c>)
Number of primary amides |
source code
|
|
|
|
fr_prisulfonamd(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937609c>)
Number of primary sulfonamides |
source code
|
|
|
|
fr_pyridine(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93764fc>)
Number of pyridine rings |
source code
|
|
|
|
fr_quatN(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x936de9c>)
Number of quarternary nitrogens |
source code
|
|
|
|
fr_sulfide(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375cdc>)
Number of thioether |
source code
|
|
|
|
fr_sulfonamd(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375f44>)
Number of sulfonamides |
source code
|
|
|
|
fr_sulfone(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375e9c>)
Number of sulfone groups |
source code
|
|
|
|
fr_term_acetylene(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937625c>)
Number of terminal acetylenes |
source code
|
|
|
|
fr_tetrazole(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93768ec>)
Number of tetrazole rings |
source code
|
|
|
|
fr_thiazole(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x93763ac>)
Number of thiazole rings |
source code
|
|
|
|
fr_thiocyan(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x9375b54>)
Number of thiocyanates |
source code
|
|
|
|
fr_thiophene(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937641c>)
Number of thiophene rings |
source code
|
|
|
|
fr_unbrch_alkane(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937695c>)
Number of unbranched alkanes of at least 4 members (excludes halogenated alkanes) |
source code
|
|
|
|
fr_urea(x,
y=1,
z=<rdkit.Chem.rdchem.Mol object at 0x937602c>)
Number of urea groups |
source code
|
|