diff --git a/Docs/Book/Cookbook.rst b/Docs/Book/Cookbook.rst index 88e323612..f322f51d6 100644 --- a/Docs/Book/Cookbook.rst +++ b/Docs/Book/Cookbook.rst @@ -360,50 +360,59 @@ With Abbreviations .. testcode:: - # See available abbreviations + # See available abbreviations and their SMILES + # where * is the dummy atom that the group would attach to abbrevs = rdAbbreviations.GetDefaultAbbreviations() + labels = ["Abbrev", "SMILES"] + line = '--------' + + print(f"{labels[0]:<10} {labels[1]}") + print(f"{line:<10} {line}") for a in abbrevs: - print(a.label) + print(f"{a.label:<10} {Chem.MolToSmiles(a.mol)}") .. testoutput:: - CO2Et - COOEt - OiBu - nDec - nNon - nOct - nHept - nHex - nPent - iPent - tBu - iBu - nBu - iPr - nPr - Et - NCF3 - CF3 - CCl3 - CN - NC - N(OH)CH3 - NO2 - NO - SO3H - CO2H - COOH - OEt - OAc - NHAc - Ac - CHO - NMe - SMe - OMe - CO2- - COO- + Abbrev SMILES + -------- -------- + CO2Et *C(=O)OCC + COOEt *C(=O)OCC + OiBu *OCC(C)C + nDec *CCCCCCCCCC + nNon *CCCCCCCCC + nOct *CCCCCCCC + nHept *CCCCCCC + nHex *CCCCCC + nPent *CCCCC + iPent *C(C)CCC + tBu *C(C)(C)C + iBu *C(C)CC + nBu *CCCC + iPr *C(C)C + nPr *CCC + Et *CC + NCF3 *NC(F)(F)F + CF3 *C(F)(F)F + CCl3 *C(Cl)(Cl)Cl + CN *C#N + NC *[N+]#[C-] + N(OH)CH3 *N(C)[OH] + NO2 *[N+](=O)[O-] + NO *N=O + SO3H *S(=O)(=O)[OH] + CO2H *C(=O)[OH] + COOH *C(=O)[OH] + OEt *OCC + OAc *OC(C)=O + NHAc *NC(C)=O + Ac *C(C)=O + CHO *C=O + NMe *NC + SMe *SC + OMe *OC + CO2- *C(=O)[O-] + COO- *C(=O)[O-] + Using CoordGen Library ========================