What happens when you try that?
- Noel
On 22 July 2011 20:35, phani ghanakota <[email protected]> wrote:
> Hi,
>
> I was following the python openbabel example given on the open babel wiki
> below.
>
> >>> import openbabel>>> conv=openbabel.OBConversion()>>>
> >>> conv.OpenInAndOutFiles("1200mols.smi","index.fs")True>>>
> >>> conv.SetInAndOutFormats("smi","fs")True>>> conv.Convert()This will
> >>> prepare an index of 1200mols.smi and may take some time...It took 6
> >>> seconds1192>>> conv.CloseOutFile()>>>
> >>> conv.OpenInAndOutFiles("index.fs","results.smi")True>>>
> >>> conv.SetInAndOutFormats("fs","smi")True>>>
> >>> conv.AddOption("s",conv.GENOPTIONS,"C=CC#N")>>> conv.Convert()10
> >>> candidates from fingerprint search phase1202>>> f=open("results.smi")>>>
> >>> f.read()'OC(=O)C(=Cc1ccccc1)C#N\t298\nN#CC(=Cc1ccccc1)C#N\t490\nO=N(=O)c1cc(ccc1)C=C(C#N)C#N\t491\nClc1ccc(cc1)C=C(C#N)C#N\t492\nClc1ccc(c(c1)Cl)C=C(C#N)C#N\t493\nClc1ccc(cc1Cl)C=C(C#N)C#N\t494\nBrc1ccc(cc1)C=C(C#N)C#N\t532\nClc1ccccc1C=C(C#N)C#N\t542\nN#CC(=CC=Cc1occc1)C#N\t548\nCCOC(=O)C(C#N)=C(C)C\t1074\n'
>
>
> If I wanted to change the fingerprint from the default FP2 to MACCS
> what would be the command that I would have to use.
>
> I am guessing it might be
>
> conv.AddOption("f",conv.OUTOPTIONS,"MACCS")
>
> could you confirm if this is right?
>
> Thanks,
> Phani.
>
>
>
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