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 seconds
1192
>>> 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 phase
1202
>>> 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\nClc1c
cc(cc1Cl)C=C(C#N)C#N\t494\nBrc1ccc(cc1)C=C(C#N)C#N\t532\nClc1ccccc1C=C(C#N)C#N\t
542\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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