Re: [Open Babel] inchi/inchikey and WriteString

2010-09-09 Thread Chris Morley
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 str

Re: [Open Babel] inchi/inchikey and WriteString

2010-09-09 Thread Bradley Worley
Sorry. I just upgraded my openbabel version and it works now. -Original Message- From: Geoffrey Hutchison [mailto:geo...@pitt.edu] Sent: Thursday, September 09, 2010 1:27 PM To: Bradley Worley Cc: openbabel-discuss@lists.sourceforge.net Subject: Re: [Open Babel] inchi/inchikey and

Re: [Open Babel] inchi/inchikey and WriteString

2010-09-09 Thread Geoffrey Hutchison
> 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 Hutchi

[Open Babel] inchi/inchikey and WriteString

2010-09-09 Thread 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",