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qsar_ready and ms_ready SMILES inconsistent with the web tool

Aperta
#6 1 commento 0 reazioni 0 assegnatari Vedi su GitHub

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Valutazione

Difficoltà
4/5
Tempo stimato
3-5 giorni
Idoneità per principianti
30/100
Tipo di issue
Bug
Chiarezza
Abbastanza chiara
Stato di attività
Ferma
Stack tecnologico
python
Ambito
api

Direzione di ricerca

Start by comparing the response from the Python interface's chem.search and chem.details calls with the dashboard result for CASRN 50-00-0. Trace which API response supplies qsarReadySmiles and msReadySmiles, then verify that the interface returns C=O for both fields, matching the dashboard output.

Scritto dal modello di indicizzazione a partire dal testo della issue.

Descrizione

When I try to get the chemical detail for formaldehyde from the Python interface by

formaldehyde = chem.search(by="equals", query="50-00-0")
chem.details(by="dtxcid", query = formaldehyde[0]["dtxcid"])

I get

...,
'qsarReadySmiles': '[14CH2]=O,[2H]C([2H])=O,[2H]C=O,[Al].[C]=O,[Al].C=O,[Cl-].[Cl-].[Ru+4].[CH-]=O.[CH-]=O,C=O,[Li+].C=O,[Na+].C=O,O.[C]=O,O.C=O,O.O.O.O.O.O.[C]=O,[Zn].C=O',
 'msReadySmiles': '[14CH2]=O,[2H]C([2H])=O,[2H]C=O,[3H]C=O,[Al].[C]=O,[Al].C=O,[Ba++].C=O.[O-]C1=CC=CC=C1.[O-]C1=CC=CC=C1,[Br-].[Re+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+],[Ca++].C=O.CC(C)(C)[CH-]C(C)(C)C1=CC=CC=C1[O-],[Ca++].C=O.[O-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1,[Ca++].C=O.[O-]S(=O)(=O)C1=CC=CC2=CC=CC=C12.[O-]S(=O)(=O)C1=CC=CC2=CC=CC=C12,C=C.C=O.CCCCOC(=O)C=C,[Cl-].[Cl-].[Cl-].[Cl-].[Zn++].C=O.N#[N+]C1=CC=C(NC2=CC=CC=C2)C=C1.N#[N+]C1=CC=C(NC2=CC=CC=C2)C=C1,[Cl-].[Cl-].[Cl-].[Zn++].C=O.COC1=C(C=CC(=C1)[N+]#N)N1CCCC1,[Cl-].[Cl-].[Ru+4].[CH-]=O.[CH-]=O,[Cl-].[Cl-].[Zn++].C=O.OS([O-])(=O)=O.COC1=C(C=CC(NC2=CC=CC=C2)=C1)[N+]#N,[Cl-].C=O.COC1=C(C=CC(NC2=CC=CC=C2)=C1)[N+]#N,Cl.C=O.COC1=C(N)C=C(C)C=C1,C=O,C=O.C1CO1.CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1,C=O.C1CO1.CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1.CCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,C=O.C1CO1.CCCCCCCCCC1=CC=C(O)C=C1,C=O.C1COC2=CC=CC=C2OCCOCCOC2=CC=CC=C2OCCO1,C=O.CC1=CCC2CC1C2(C)C,C=O.CC1=CC=CC=C1,C=O.CC1=CC=CC=C1C,C=O.CC1=CC=CC=C1O,C=O.CC1=CC=CC=C1O.OC1=CC(O)=CC=C1,C=O.CC1=CC=C(C=C1)S(N)(=O)=O,C=O.CC1=CC=CC=C1S(N)(=O)=O,C=O.CC1=CC=C(C=C1)S(=O)OCC(O)C1=CC=CC=C1,C=O.CC1=CC(C)=CC=C1,C=O.CC1=CC=C(NN=C2C=CC(=O)C(=O)C=C2)C=C1,C=O.CC1=CC(O)=C(C=C1)S(O)(=O)=O,C=O.CC1=CC(O)=CC(C)=C1,C=O.CCC1=CC=CC=C1N,C=O.CC(C)(C1=CC(Br)=C(OCCO)C(Br)=C1)C1=CC(Br)=C(OCCO)C(Br)=C1,C=O.CC(CC1=NC(=N)NC(=N)N1)CC1=NC(=N)NC(=N)N1,C=O.CCCCC1=CC=CC=C1O,C=O.CC(C)(C)C1=CC(O)=C(O)C=C1,C=O.CC(CCC1=NC(=N)NC(=N)N1)C1=NC(=N)NC(=N)N1,C=O.CCC(C)(C)C1=CC=C(O)C=C1,C=O.CC(C)(C)CC(C)(C)C1=CC=CC=C1O,C=O.CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1,C=O.CCCCCCCCC1=CC=C(O)C=C1,C=O.CCCCCCCCCC1=CC=C(O)C=C1,C=O.CCC(C)=O,C=O.CCCCOC(O)=N,C=O.CCCCO.NC1=NC(N)=NC(N)=N1,C=O.C=CC=O,C=O.CC(C)=O.NC(N)=O.OC1=CC=CC=C1,C=O.CC#N,C=O.CCO,C=O.CC(=O)OC1=CC=CC=C1,C=O.CC(O)=O.OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,C=O.COC1=CC2=C(CCNC2)C=C1,C=O.COC1=CC=CC=C1O,[Co].[Co++].[CH-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].O=C1O[CH-]C=C1,CO.C=O.NC(N)=O.OCC(CO)(CO)CO,CO.C=O.OC1=CC=CC=C1,C=O.CO[Si](CCCNCCN)(OC)OC,C[OH2+].Cl[Cu+].Cl[Cu+].[NH-]CCC([OH2+])CC[NH-],C=O.NC1=CC=C(O)C(=O)C=C1,C=O.N=C1NC(=N)NC(=N)N1,C=O.NCCNCCN,C=O.NCCN.OC1=CC=CC=C1,C=O.NC(CO)(CO)CO,C=O.NC(N)=O.OC1=CC=C(C=C1)S(O)(=O)=O,C=O.NC(N)=O.OC1=CC=CO1,C=O.NC(=O)C=C.C1COCCN1,C=O.NC(O)=N,C=O.NC(S)=N,C=O.N#[N+]C1=CC=C(NC2=CC=CC=C2)C=C1.COC1=C(C=C(C(=O)C2=CC=CC=C2)C([O-])=C1)S(O)(=O)=O,C=O.OB(O)OC1=CC=CC=C1,C=O.OC1=CC=CC2=CC=CC=C12,C=O.O=C1CCCCC1,C=O.OC1=CC=C(C=C1)[As](O)(O)=O,C=O.O(C1=CC=CC=C1)C1=CC=CC=C1,C=O.OC1=CC=CC=C1.OC1=CC2=C(C=C1)C=CC(O)=C2,C=O.OC1=CC=CC=C1S(=O)(=O)C1=CC=CC=C1O,C=O.OC1=CC=CC=C1S(O)(=O)=O,C=O.OC1=CC=CC=CC1=O,C=O.OC1=CC=C(Cl)C=C1.CC1(C)C2CCC1(C)C(=O)C2,C=O.OC1=CC=C(O)C=C1,C=O.OC1=CC(=C(O)C=C1)S(O)(=O)=O,C=O.OC1=CC(O)=CC=C1,C=O.OC1=NC2N=C(O)NC2N1,C=O.OC1=NCOCN1,C=O.OC=C,C=O.OCC1=CC=CC=C1,C=O.OS([O-])(=O)=O.CCOC1=CC(SC2=CC=C(C)C=C2)=C(OCC)C=C1[N+]#N,C=O.OS([O-])(=O)=O.N#[N+]C1=CC=C(NC2=CC=CC=C2)C=C1,[Fe+3].[CH-]=O.C[C-]=O.[CH-]1C=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1,[K+].C=O.[O-]C1=CC=CC=C1,[Li+].C=O,[Mo].C#[O+].C#[O+].C#[O+].C#[O+].C1C2[C-]=[C-]C1[C-]=[C-]2,[Na+].C=O,[Na+].C=O.CC1=CC2=C(C=C1C)C(=CC=C2)S([O-])(=O)=O,[Na+].C=O.CC1=C(C)C(=CC=C1)S([O-])(=O)=O,[Na+].C=O.CC([CH2-])=O,[Na+].C=O.NC(N)=O.OC1=CC=CC=C1S([O-])(=O)=O,[Na+].C=O.NC(N)=O.OS([O-])=O,[Na+].C=O.[O-]C1=CC=CC=C1,[Na+].C=O.[O-]S(=O)(=O)C1=CC=CC2=CC=CC=C12,[Na+].C=O.OS([O-])=O.OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1,[Na+].[Na+].C=O.[O-]S(=O)(=O)C1=C(C2=CC=CC=C2C=C1)S([O-])(=O)=O,N.Cl.C=O.NC(=N)NC#N,N.C=O.CC1=CC=CC=C1O,N.C=O.CCCl,N.C=O.NC(=N)NC#N,N.C=O.NC(O)=N,N.C=O.OC(=O)COC1=CC=C(O)C=C1,N.N.C=O.OS(=O)(=O)C1=C(C2=CC=CC=C2C=C1)S(O)(=O)=O,NO.[C]=O,N.O.O.C=O.CCCC(O)=O.CC1=CC=CC=C1,O.[C]=O,O.C=O,[OH-].[Na+].[Na+].[Na+].[Na+].[Na+].[Cu++].C=O.[O-]S([O-])(=O)=O.[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,OO.C=O,O.O.O.O.O.O.[C]=O,[Re][Re].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+],[Rh+3].C=O.C1CCCC1.C1=CC=C(C=C1)[PH+](C1=CC=CC=C1)C1=CC=CC=C1,[Zn].C=O',
 ...

The dashboard, however, gives me the right result:

INPUT,FOUND_BY,DTXSID,PREFERRED_NAME,SMILES,MS_READY_SMILES,QSAR_READY_SMILES,MS_READY_MASS,MS_READY_FORMULAE
50-00-0,CASRN,DTXSID7020637,Formaldehyde,C=O,C=O,C=O,30.026,CH2O

It must have something to do with the API and not necessarily with the Python interface. I will open an issue there too.

Lingua principale
Python
Stelle
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Fork
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