|
|
|
|
|
|
|
|
fr_Al_COO(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2670>)
Number of aliphatic carboxylic acids |
source code
|
|
|
|
fr_Al_OH(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2440>)
Number of aliphatic hydroxyl groups |
source code
|
|
|
|
fr_Al_OH_noTert(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe440>)
Number of aliphatic hydroxyl groups excluding tert-OH |
source code
|
|
|
|
fr_ArN(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe980>)
Number of N functional groups attached to aromatics |
source code
|
|
|
|
fr_Ar_COO(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f26e0>)
Number of Aromatic carboxylic acide |
source code
|
|
|
|
fr_Ar_N(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2bb0>)
Number of aromatic nitrogens |
source code
|
|
|
|
fr_Ar_NH(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2c20>)
Number of aromatic amines |
source code
|
|
|
|
fr_Ar_OH(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f24b0>)
Number of aromatic hydroxyl groups |
source code
|
|
|
|
fr_COO(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2750>)
Number of carboxylic acids |
source code
|
|
|
|
fr_COO2(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f27c0>)
Number of carboxylic acids |
source code
|
|
|
|
fr_C_O(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2360>)
Number of carbonyl O |
source code
|
|
|
|
fr_C_O_noCOO(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f23d0>)
Number of carbonyl O, excluding COOH |
source code
|
|
|
|
fr_C_S(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb750>)
Number of thiocarbonyl |
source code
|
|
|
|
fr_HOCCN(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe910>)
Number of C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic |
source code
|
|
|
|
fr_Imine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2d00>)
Number of Imines |
source code
|
|
|
|
fr_NH0(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2b40>)
Number of Tertiary amines |
source code
|
|
|
|
fr_NH1(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2ad0>)
Number of Secondary amines |
source code
|
|
|
|
fr_NH2(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2a60>)
Number of Primary amines |
source code
|
|
|
|
fr_N_O(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2f30>)
Number of hydroxylamine groups |
source code
|
|
|
|
fr_Ndealkylation1(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe6e0>)
Number of XCCNR groups |
source code
|
|
|
|
fr_Ndealkylation2(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe7c0>)
Number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N) |
source code
|
|
|
|
fr_Nhpyrrole(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb360>)
Number of H-pyrrole nitrogens |
source code
|
|
|
|
fr_SH(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb6e0>)
Number of thiol groups |
source code
|
|
|
|
fr_aldehyde(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2980>)
Number of aldehydes |
source code
|
|
|
|
fr_alkyl_carbamate(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe830>)
Number of alkyl carbamates (subject to hydrolysis) |
source code
|
|
|
|
fr_alkyl_halide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb600>)
Number of alkyl halides |
source code
|
|
|
|
fr_allylic_oxid(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe670>)
Number of allylic oxidation sites excluding steroid dienone |
source code
|
|
|
|
fr_amide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb1a0>)
Number of amides |
source code
|
|
|
|
fr_amidine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb280>)
Number of amidine groups |
source code
|
|
|
|
fr_aniline(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2c90>)
Number of anilines |
source code
|
|
|
|
fr_aryl_methyl(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe750>)
Number of aryl methyl sites for hydroxylation |
source code
|
|
|
|
fr_azide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb130>)
Number of azide groups |
source code
|
|
|
|
fr_azo(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb050>)
Number of azo groups |
source code
|
|
|
|
fr_barbitur(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb980>)
Number of barbiturate groups |
source code
|
|
|
|
fr_benzene(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe1a0>)
Number of benzene rings |
source code
|
|
|
|
fr_benzodiazepine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe600>)
Number of benzodiazepines with no additional fused rings |
source code
|
|
|
|
fr_bicyclic(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe130>)
Bicyclic |
source code
|
|
|
|
fr_diazo(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb0c0>)
Number of diazo groups |
source code
|
|
|
|
fr_dihydropyridine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe3d0>)
Number of dihydropyridines |
source code
|
|
|
|
fr_epoxide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe050>)
Number of epoxide rings |
source code
|
|
|
|
fr_ester(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2600>)
Number of esters |
source code
|
|
|
|
fr_ether(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f28a0>)
Number of ether oxygens (including phenoxy) |
source code
|
|
|
|
fr_furan(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbb40>)
Number of furan rings |
source code
|
|
|
|
fr_guanido(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb2f0>)
Number of guanidine groups |
source code
|
|
|
|
fr_halogen(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb590>)
Number of halogens |
source code
|
|
|
|
fr_hdrzine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2de0>)
Number of hydrazine groups |
source code
|
|
|
|
fr_hdrzone(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2e50>)
Number of hydrazone groups |
source code
|
|
|
|
fr_imidazole(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbad0>)
Number of imidazole rings |
source code
|
|
|
|
fr_imide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb3d0>)
Number of imide groups |
source code
|
|
|
|
fr_isocyan(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb440>)
Number of isocyanates |
source code
|
|
|
|
fr_isothiocyan(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb4b0>)
Number of isothiocyanates |
source code
|
|
|
|
fr_ketone(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2830>)
Number of ketones |
source code
|
|
|
|
fr_ketone_Topliss(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe8a0>)
Number of ketones excluding diaryl, a,b-unsat. |
source code
|
|
|
|
fr_lactam(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbec0>)
Number of beta lactams |
source code
|
|
|
|
fr_lactone(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbf30>)
Number of cyclic esters (lactones) |
source code
|
|
|
|
fr_methoxy(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2590>)
Number of methoxy groups -OCH3 |
source code
|
|
|
|
fr_morpholine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbe50>)
Number of morpholine rings |
source code
|
|
|
|
fr_nitrile(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2d70>)
Number of nitriles |
source code
|
|
|
|
fr_nitro(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2fa0>)
Number of nitro groups |
source code
|
|
|
|
fr_nitro_arom(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe2f0>)
Number of nitro benzene ring substituents |
source code
|
|
|
|
fr_nitro_arom_nonortho(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe360>)
Number of non-ortho nitro benzene ring substituents |
source code
|
|
|
|
fr_nitroso(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2ec0>)
Number of nitroso groups, excluding NO2 |
source code
|
|
|
|
fr_oxazole(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbc90>)
Number of oxazole rings |
source code
|
|
|
|
fr_oxime(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2520>)
Number of oxime groups |
source code
|
|
|
|
fr_para_hydroxylation(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe590>)
Number of para-hydroxylation sites |
source code
|
|
|
|
fr_phenol(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f2910>)
Number of phenols |
source code
|
|
|
|
fr_phenol_noOrthoHbond(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe520>)
Number of phenolic OH excluding ortho intramolecular Hbond substituents |
source code
|
|
|
|
fr_phos_acid(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe210>)
Number of phosphoric acid groups |
source code
|
|
|
|
fr_phos_ester(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe280>)
Number of phosphoric ester groups |
source code
|
|
|
|
fr_piperdine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbd70>)
Number of piperdine rings |
source code
|
|
|
|
fr_piperzine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbde0>)
Number of piperzine rings |
source code
|
|
|
|
fr_priamide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb210>)
Number of primary amides |
source code
|
|
|
|
fr_prisulfonamd(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb910>)
Number of primary sulfonamides |
source code
|
|
|
|
fr_pyridine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbd00>)
Number of pyridine rings |
source code
|
|
|
|
fr_quatN(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124f29f0>)
Number of quarternary nitrogens |
source code
|
|
|
|
fr_sulfide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb670>)
Number of thioether |
source code
|
|
|
|
fr_sulfonamd(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb8a0>)
Number of sulfonamides |
source code
|
|
|
|
fr_sulfone(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb830>)
Number of sulfone groups |
source code
|
|
|
|
fr_term_acetylene(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fba60>)
Number of terminal acetylenes |
source code
|
|
|
|
fr_tetrazole(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbfa0>)
Number of tetrazole rings |
source code
|
|
|
|
fr_thiazole(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbc20>)
Number of thiazole rings |
source code
|
|
|
|
fr_thiocyan(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb520>)
Number of thiocyanates |
source code
|
|
|
|
fr_thiophene(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fbbb0>)
Number of thiophene rings |
source code
|
|
|
|
fr_unbrch_alkane(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fe0c0>)
Number of unbranched alkanes of at least 4 members (excludes halogenated alkanes) |
source code
|
|
|
|
fr_urea(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x7fd7124fb9f0>)
Number of urea groups |
source code
|
|
