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qsar_ready and ms_ready SMILES inconsistent with the web tool

Abierto
#6 1 comentario 0 reacciones 0 asignados Ver en GitHub

Nadie ha tomado este issue todavía.

Evaluación

Dificultad
4/5
Tiempo estimado
3-5 días
Aptitud para principiantes
30/100
Tipo de issue
Error
Claridad
Bastante claro
Estado de actividad
Estancado
Stack tecnológico
python
Área
api

Línea de trabajo

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.

Escrito por el modelo de indexación a partir del texto del issue.

Descripción

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.

Lenguaje dominante
Python
Estrellas
20
Forks
7
Métricas de merge de PR
Sin PR fusionados en 30 d

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