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Somehow this smile does not work in retip: "C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO"
getRT.smile("C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO",training,model=xgb)
Error in eval.desc(mol, descNames) : molecule must be an IAtomContainer
In addition: Warning message:
In parse.smiles(smile) :
1 out of 1 SMILES were not successfully parsed, resulting in NULLs.
I really don't understand why, because all my other SMILES work just fine.
Thanks again!
Bas
The text was updated successfully, but these errors were encountered:
Hi!
Somehow this smile does not work in retip: "C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO"
getRT.smile("C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO",training,model=xgb)
Error in eval.desc(mol, descNames) : molecule must be an IAtomContainer
In addition: Warning message:
In parse.smiles(smile) :
1 out of 1 SMILES were not successfully parsed, resulting in NULLs.
I really don't understand why, because all my other SMILES work just fine.
Thanks again!
Bas
The text was updated successfully, but these errors were encountered: