inchi/inchikey and WriteString

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inchi/inchikey and WriteString

Bradley Worley
hi all,

i have a segment of C++ code that loads a "mol" file and tries to write
two strings: an inchi string and an inchikey string. the inchi
conversion works, but the inchikey WriteString() command that
immediately follows gives the inchi string, not the inchikey. (yes, i'm
using SetOptions("K",conv.OUTOPTIONS)).

am i missing something?

thanks,
~ brad worley.


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Re: inchi/inchikey and WriteString

Geoffrey Hutchison-3
> conversion works, but the inchikey WriteString() command that
> immediately follows gives the inchi string, not the inchikey. (yes, i'm
> using SetOptions("K",conv.OUTOPTIONS)).

It would be incredibly helpful if you could post the actual code.

Thanks very much,
-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: [hidden email]
web: http://hutchison.chem.pitt.edu/


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Re: inchi/inchikey and WriteString

Bradley Worley
Sorry. I just upgraded my openbabel version and it works now.

-----Original Message-----
From: Geoffrey Hutchison [mailto:[hidden email]]
Sent: Thursday, September 09, 2010 1:27 PM
To: Bradley Worley
Cc: [hidden email]
Subject: Re: [Open Babel] inchi/inchikey and WriteString

> conversion works, but the inchikey WriteString() command that
> immediately follows gives the inchi string, not the inchikey. (yes,
> i'm using SetOptions("K",conv.OUTOPTIONS)).

It would be incredibly helpful if you could post the actual code.

Thanks very much,
-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: [hidden email]
web: http://hutchison.chem.pitt.edu/


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Re: inchi/inchikey and WriteString

Chris Morley-3
In reply to this post by Bradley Worley
On 08/09/2010 19:48, Bradley Worley wrote:
> hi all,
>
> i have a segment of C++ code that loads a "mol" file and tries to write
> two strings: an inchi string and an inchikey string. the inchi
> conversion works, but the inchikey WriteString() command that
> immediately follows gives the inchi string, not the inchikey. (yes, i'm
> using SetOptions("K",conv.OUTOPTIONS)).
>
> am i missing something?

You need:

AddOption("K", conv.OUTOPTIONS);

SetOptions(const char* options, Option_type opttyp)is for setting
multiple single letter options.

The confusing naming of these functions has caused problems for other
people too.

Chris

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