openphacts / GLOBAL

Global project issues [private for now. owner lee harland]
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SMILES fail in SMILES to URL, but retrieve results in Exact search #361

Open danidi opened 8 years ago

danidi commented 8 years ago

There are some SMILES (from the SureChEMBL structures) that return a 500 error from SMILES to URL (Open PHACTS API version 2.0), but retrieve results from Exact search. Here are some examples (this error occurred 45 times for a total of 6431 tested molecules). The error message is: Results returned from ChemSpider contain warnings or errors: "Cannot do the convertion. Sorry!"

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Examples are:

CCC1OC(OC)C(O)C(O)C1O
FC1=C(F)C(F)=C(OC(=O)CCOCC=CCOCCC(=O)OC2=C(F)C(F)=C(F)C(F)=C2F)C(F)=C1F
OC(=O)C=CC(O)=O.CN1CCC(CC1)=C1C2=C(CCC3=C1C=CC=C3)SC=C2
CC(C)(C)C(=O)OCCNCC1=CC(OCC2=CC=CC=C2)=C(C=CC2=CC=CS2)C=C1
CC(=CC1CCC(O)C1)C(O)=O
COC1=C(C=CC2=CC=CS2)C=CC(CNCCOC(=O)C(C)(C)C)=C1
COC1=C(C=CC2=CC=CS2)C=CC(CNCCO)=C1
COC1=C(C=CC2=CC=C(S2)C=O)C=CC(NCCCO)=C1
COC1=CC=C(C=C1)C(C#N)=C(C#N)C1=CC=C(OC)C=C1
N#CC=CC1(COCC2=CC=CC=C2)CCCC1
CC1=C(Br)C=CC(Cl)(C1)C=NO
CCCC(=CNC(=O)OC(C)(C)C)C(O)=O
[N].C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
[Na+].[Na+].[O-]S(=O)(=O)CCCOC1=CC=C(C=C1)C(=C(C1=CC=CC=C1)C1=CC=C(OCCCS([O-])(=O)=O)C=C1)C1=CC=CC=C1
[Na+].[Na+].[O-]S(=O)(=O)CCCOC1=CC=C(C=C1)C(C#N)=C(C#N)C1=CC=C(OCCCS([O-])(=O)=O)C=C1
CCCCCCC1C=CC(CCCCCCCC(O)=O)C2C(CCCCCCCC(O)=O)C(CCCCCCCC(O)=O)C(CC=CCCCCC)C(CCCCCC)C12
[C-]#[N+]N=C1C=CC(C=C1)=NC#N
CN1C=CC=C(OC(C)=O)C1=NC(C)=O
O=C1CC(=CC2=NC3=C(O2)N=CC=C3)C2=CC=CC=C2N1
CN=Nc1cc2ccccc2n1
CCC1OC(OCC2OC(OCC3OC(OC)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O