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Is there any interest in covering SMILES strings a bit more extensively? I don't think they strictly follow the specification by OpenSMILES, but rdkit seems to explicitly want to handle them:
Out of the following list of SMILES
CCC
C1CCC2(CC1)CO2
c1ccc[se]1
c1ccc[te]1
C0CC0
C/C(/C=C2\\Sc1ccc(cc1N\\2C))=C5\\SC4=NccN4C\\5=O
[HH]
[2HH]
[HH2-]
[2HH2-]
b1ccccc1
C[Rf]C
[C:1]
[C:0]
[si]1cccc[si]1
[asH]1cccc1
[Db][Sg][Bh][Hs][Mt][Ds][Rg][Cn][Nh][Fl][Mc][Lv][Ts][Og]
[Uun][Uuu][Uub][Uut][Uuq][Uup][Uuh][Uus][Uuo]
['Db']['Sg']['Bh']['Hs']['Mt']['Ds']['Rg']['Cn']['Nh']['Fl']['Mc']['Lv']['Ts']['Og']
C[Fe@TH](O)(Cl)F
C[Fe@TH1](O)(Cl)F
C[Fe@SP](O)(Cl)F
C[Fe@SP1](O)(Cl)F
C[Fe@TB](O)(Cl)(Br)F
C[Fe@TB10](O)(Cl)(Br)F
C[Fe@OH](O)(Cl)(Br)(N)F
C[Fe@OH20](O)(Cl)(Br)(N)Fthese are not understood by Purr:
[src/main.rs:64:13] s = "c1ccc[te]1"
[src/main.rs:64:13] s = "[si]1cccc[si]1"
[src/main.rs:64:13] s = "[Uun][Uuu][Uub][Uut][Uuq][Uup][Uuh][Uus][Uuo]"
[src/main.rs:64:13] s = "['Db']['Sg']['Bh']['Hs']['Mt']['Ds']['Rg']['Cn']['Nh']['Fl']['Mc']['Lv']['Ts']['Og']"
[src/main.rs:64:13] s = "C[Fe@TH](O)(Cl)F"
[src/main.rs:64:13] s = "C[Fe@SP](O)(Cl)F"
[src/main.rs:64:13] s = "C[Fe@TB](O)(Cl)(Br)F"
[src/main.rs:64:13] s = "C[Fe@OH](O)(Cl)(Br)(N)F"I'm aware that Balsa is supposed to supersede Purr, but that library handles even fewer cases than Purr
I'd be happy to give it a shot implementing these cases
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