Add SMILES to each group abbreviation (#5908)

This commit is contained in:
Jeremy Monat
2022-12-30 03:03:22 -05:00
committed by GitHub
parent fd44d72fb7
commit ed52dcd2aa

View File

@@ -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
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