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Add SMILES to each group abbreviation (#5908)
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@@ -360,50 +360,59 @@ With Abbreviations
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.. testcode::
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# See available abbreviations
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# See available abbreviations and their SMILES
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# where * is the dummy atom that the group would attach to
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abbrevs = rdAbbreviations.GetDefaultAbbreviations()
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labels = ["Abbrev", "SMILES"]
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line = '--------'
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print(f"{labels[0]:<10} {labels[1]}")
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print(f"{line:<10} {line}")
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for a in abbrevs:
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print(a.label)
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print(f"{a.label:<10} {Chem.MolToSmiles(a.mol)}")
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.. testoutput::
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CO2Et
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COOEt
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OiBu
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nDec
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nNon
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nOct
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nHept
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nHex
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nPent
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iPent
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tBu
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iBu
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nBu
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iPr
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nPr
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Et
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NCF3
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CF3
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CCl3
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CN
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NC
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N(OH)CH3
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NO2
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NO
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SO3H
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CO2H
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COOH
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OEt
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OAc
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NHAc
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Ac
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CHO
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NMe
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SMe
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OMe
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CO2-
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COO-
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Abbrev SMILES
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-------- --------
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CO2Et *C(=O)OCC
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COOEt *C(=O)OCC
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OiBu *OCC(C)C
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nDec *CCCCCCCCCC
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nNon *CCCCCCCCC
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nOct *CCCCCCCC
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nHept *CCCCCCC
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nHex *CCCCCC
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nPent *CCCCC
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iPent *C(C)CCC
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tBu *C(C)(C)C
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iBu *C(C)CC
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nBu *CCCC
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iPr *C(C)C
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nPr *CCC
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Et *CC
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NCF3 *NC(F)(F)F
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CF3 *C(F)(F)F
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CCl3 *C(Cl)(Cl)Cl
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CN *C#N
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NC *[N+]#[C-]
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N(OH)CH3 *N(C)[OH]
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NO2 *[N+](=O)[O-]
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NO *N=O
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SO3H *S(=O)(=O)[OH]
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CO2H *C(=O)[OH]
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COOH *C(=O)[OH]
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OEt *OCC
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OAc *OC(C)=O
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NHAc *NC(C)=O
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Ac *C(C)=O
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CHO *C=O
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NMe *NC
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SMe *SC
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OMe *OC
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CO2- *C(=O)[O-]
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COO- *C(=O)[O-]
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Using CoordGen Library
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========================
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