I think, I've pin-pointed the issue in the source - OBConversion class. The
first and last molecule is set by SetStartAndEnd method. It's being called
only by Convert method, not by Read nor ReadFile, hence the binding dont
use -f and -l. I figure if i't called SetStartAndEnd in Read or ReadFile,
then it should work. Unfortunately I struggle to find the spot. Tried to
add it to ReadFile, but it does not work.
Any better ideas?
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2013/12/5 Geoffrey Hutchison <geoff.hutchi...@gmail.com>
> This only proves, that I really want to use it. Is the proof.py script
> working correctly for anybody (attached in previous mail)? It should ouptut
> molecules no. 5-10 out of 100 in proof.sdf
>
>
> No, it doesn't work.
>
> % python proof.py | wc
> 100 100 1300
>
> Hmm. Chris, any idea why this wouldn't work from Python?
>
> obconversion = OBConversion()
> obconversion.SetInFormat("sdf")
> obconversion.AddOption('f', obconversion.GENOPTIONS, "5")
> obconversion.AddOption('l', obconversion.GENOPTIONS, "10")
> obmol = OBMol()
>
> notatend = obconversion.ReadFile(obmol,"proof.sdf")
> while notatend:
> print obmol.GetTitle()
> obmol = OBMol()
> notatend = obconversion.Read(obmol)
>
>
>
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