Hi Brad,
It works for me, but it takes 10 seconds. It also uncovers a bug - the
system is not detected as aromatic.
Is this a real molecule?
- Noel
On 17 March 2011 17:53, Bradley Calhoun <calhoun.resea...@gmail.com> wrote:
> Hello,
> I am currently struggling with a particular interaction in openbabel.
> When I run the following python code, the obConversion object correctly
> reads X, but it just stalls on Y.
> ***
> import openbabel
> import sys
> obConversion = openbabel.OBConversion()
> obConversion.SetInAndOutFormats("smi", "can")
> mol = openbabel.OBMol()
> X = "Clc1c(C=NNc2ccc(Cl)c(c2)C(=O)O)cccc1Cl"
> obConversion.ReadString(mol, X)
> sys.stdout.write("X read\n")
> mol2 = openbabel.OBMol()
> Y =
> "c1ccc2c(c1)ccc1cc3c4c(cccc4c4c5c6cc7ccc8ccccc8c7c7cccc(c67)c5c5c(c34)c3cccc4c6c(ccc7ccccc67)cc5c34)c21"
> obConversion.ReadString(mol2, Y)
> sys.stdout.write("Y read\n")
> ***
> Is there an explanation or a fix for this?
> Thank you for your time,
> - Brad Calhoun, Washington University in St Louis, Pathology
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