|
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|
|
|
|
|
|
fr_Al_COO(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c210>)
Number of aliphatic carboxylic acids |
source code
|
|
|
|
fr_Al_OH(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c050>)
Number of aliphatic hydroxyl groups |
source code
|
|
|
|
fr_Al_OH_noTert(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c480c0>)
Number of aliphatic hydroxyl groups excluding tert-OH |
source code
|
|
|
|
fr_ArN(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c484b0>)
Number of N functional groups attached to aromatics |
source code
|
|
|
|
fr_Ar_COO(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c280>)
Number of Aromatic carboxylic acide |
source code
|
|
|
|
fr_Ar_N(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c750>)
Number of aromatic nitrogens |
source code
|
|
|
|
fr_Ar_NH(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c7c0>)
Number of aromatic amines |
source code
|
|
|
|
fr_Ar_OH(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1b97fa0>)
Number of aromatic hydroxyl groups |
source code
|
|
|
|
fr_COO(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c2f0>)
Number of carboxylic acids |
source code
|
|
|
|
fr_COO2(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c360>)
Number of carboxylic acids |
source code
|
|
|
|
fr_C_O(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1b97ec0>)
Number of carbonyl O |
source code
|
|
|
|
fr_C_O_noCOO(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1b97f30>)
Number of carbonyl O, excluding COOH |
source code
|
|
|
|
fr_C_S(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c422f0>)
Number of thiocarbonyl |
source code
|
|
|
|
fr_HOCCN(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c48590>)
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 0x1c3c8a0>)
Number of Imines |
source code
|
|
|
|
fr_NH0(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c6e0>)
Number of Tertiary amines |
source code
|
|
|
|
fr_NH1(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c670>)
Number of Secondary amines |
source code
|
|
|
|
fr_NH2(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c600>)
Number of Primary amines |
source code
|
|
|
|
fr_N_O(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3cad0>)
Number of hydroxylamine groups |
source code
|
|
|
|
fr_Ndealkylation1(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c482f0>)
Number of XCCNR groups |
source code
|
|
|
|
fr_Ndealkylation2(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c48360>)
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 0x1c3cec0>)
Number of H-pyrrole nitrogens |
source code
|
|
|
|
fr_SH(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42280>)
Number of thiol groups |
source code
|
|
|
|
fr_aldehyde(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c520>)
Number of aldehydes |
source code
|
|
|
|
fr_alkyl_carbamate(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c483d0>)
Number of alkyl carbamates (subject to hydrolysis) |
source code
|
|
|
|
fr_alkyl_halide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c421a0>)
Number of alkyl halides |
source code
|
|
|
|
fr_allylic_oxid(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c48210>)
Number of allylic oxidation sites excluding steroid dienone |
source code
|
|
|
|
fr_amide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3cd00>)
Number of amides |
source code
|
|
|
|
fr_amidine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3cde0>)
Number of amidine groups |
source code
|
|
|
|
fr_aniline(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c830>)
Number of anilines |
source code
|
|
|
|
fr_aryl_methyl(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c48280>)
Number of aryl methyl sites for hydroxylation |
source code
|
|
|
|
fr_azide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3cc90>)
Number of azide groups |
source code
|
|
|
|
fr_azo(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3cbb0>)
Number of azo groups |
source code
|
|
|
|
fr_barbitur(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42520>)
Number of barbiturate groups |
source code
|
|
|
|
fr_benzene(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42d00>)
Number of benzene rings |
source code
|
|
|
|
fr_benzodiazepine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c481a0>)
Number of benzodiazepines with no additional fused rings |
source code
|
|
|
|
fr_bicyclic(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42c90>)
Bicyclic |
source code
|
|
|
|
fr_diazo(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3cc20>)
Number of diazo groups |
source code
|
|
|
|
fr_dihydropyridine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42f30>)
Number of dihydropyridines |
source code
|
|
|
|
fr_epoxide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42bb0>)
Number of epoxide rings |
source code
|
|
|
|
fr_ester(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c1a0>)
Number of esters |
source code
|
|
|
|
fr_ether(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c440>)
Number of ether oxygens (including phenoxy) |
source code
|
|
|
|
fr_furan(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c426e0>)
Number of furan rings |
source code
|
|
|
|
fr_guanido(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3ce50>)
Number of guanidine groups |
source code
|
|
|
|
fr_halogen(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42130>)
Number of halogens |
source code
|
|
|
|
fr_hdrzine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c980>)
Number of hydrazine groups |
source code
|
|
|
|
fr_hdrzone(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c9f0>)
Number of hydrazone groups |
source code
|
|
|
|
fr_imidazole(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42670>)
Number of imidazole rings |
source code
|
|
|
|
fr_imide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3cf30>)
Number of imide groups |
source code
|
|
|
|
fr_isocyan(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3cfa0>)
Number of isocyanates |
source code
|
|
|
|
fr_isothiocyan(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42050>)
Number of isothiocyanates |
source code
|
|
|
|
fr_ketone(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c3d0>)
Number of ketones |
source code
|
|
|
|
fr_ketone_Topliss(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c48440>)
Number of ketones excluding diaryl, a,b-unsat. |
source code
|
|
|
|
fr_lactam(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42a60>)
Number of beta lactams |
source code
|
|
|
|
fr_lactone(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42ad0>)
Number of cyclic esters (lactones) |
source code
|
|
|
|
fr_methoxy(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c130>)
Number of methoxy groups -OCH3 |
source code
|
|
|
|
fr_morpholine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c429f0>)
Number of morpholine rings |
source code
|
|
|
|
fr_nitrile(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c910>)
Number of nitriles |
source code
|
|
|
|
fr_nitro(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3cb40>)
Number of nitro groups |
source code
|
|
|
|
fr_nitro_arom(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42e50>)
Number of nitro benzene ring substituents |
source code
|
|
|
|
fr_nitro_arom_nonortho(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42ec0>)
Number of non-ortho nitro benzene ring substituents |
source code
|
|
|
|
fr_nitroso(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3ca60>)
Number of nitroso groups, excluding NO2 |
source code
|
|
|
|
fr_oxazole(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42830>)
Number of oxazole rings |
source code
|
|
|
|
fr_oxime(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c0c0>)
Number of oxime groups |
source code
|
|
|
|
fr_para_hydroxylation(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c48130>)
Number of para-hydroxylation sites |
source code
|
|
|
|
fr_phenol(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c4b0>)
Number of phenols |
source code
|
|
|
|
fr_phenol_noOrthoHbond(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c48050>)
Number of phenolic OH excluding ortho intramolecular Hbond substituents |
source code
|
|
|
|
fr_phos_acid(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42d70>)
Number of phosphoric acid groups |
source code
|
|
|
|
fr_phos_ester(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42de0>)
Number of phosphoric ester groups |
source code
|
|
|
|
fr_piperdine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42910>)
Number of piperdine rings |
source code
|
|
|
|
fr_piperzine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42980>)
Number of piperzine rings |
source code
|
|
|
|
fr_priamide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3cd70>)
Number of primary amides |
source code
|
|
|
|
fr_prisulfonamd(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c424b0>)
Number of primary sulfonamides |
source code
|
|
|
|
fr_pyridine(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c428a0>)
Number of pyridine rings |
source code
|
|
|
|
fr_quatN(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c3c590>)
Number of quarternary nitrogens |
source code
|
|
|
|
fr_sulfide(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42210>)
Number of thioether |
source code
|
|
|
|
fr_sulfonamd(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42440>)
Number of sulfonamides |
source code
|
|
|
|
fr_sulfone(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c423d0>)
Number of sulfone groups |
source code
|
|
|
|
fr_term_acetylene(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42600>)
Number of terminal acetylenes |
source code
|
|
|
|
fr_tetrazole(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42b40>)
Number of tetrazole rings |
source code
|
|
|
|
fr_thiazole(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c427c0>)
Number of thiazole rings |
source code
|
|
|
|
fr_thiocyan(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c420c0>)
Number of thiocyanates |
source code
|
|
|
|
fr_thiophene(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42750>)
Number of thiophene rings |
source code
|
|
|
|
fr_unbrch_alkane(mol,
countUnique=True,
pattern=<rdkit.Chem.rdchem.Mol object at 0x1c42c20>)
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 0x1c42590>)
Number of urea groups |
source code
|
|