On Tue, Jun 18, 2013 at 1:48 PM, Noel O'Boyle wrote:
> This is for marking the molecule as 2D (i.e. having 2D coordinates
> associated with it). After reading a SMILES it should be marked as 0D.
>
Right, that makes sense. I suspect that I added the SetDimension(2) call a
long time ago, and Tim'
This is for marking the molecule as 2D (i.e. having 2D coordinates
associated with it). After reading a SMILES it should be marked as 0D.
- Noel
On 18 June 2013 19:48, Craig James wrote:
> (forgot to cc list the first time...)
>
>
> On Tue, Jun 18, 2013 at 10:34 AM, Noel O'Boyle wrote:
>>
>> I
(forgot to cc list the first time...)
On Tue, Jun 18, 2013 at 10:34 AM, Noel O'Boyle wrote:
> I understand where the expected output is coming from, but where's the
> 'wrong' output coming from?
>
Sorry for not making that clear ... the "expected" output is from obabel,
and the "wrong" output i
I understand where the expected output is coming from, but where's the
'wrong' output coming from?
You have pmol_conv_ich->SetInAndOutFormats("inchi", "inchi");
This does mean you are reading one of those InChIs and roundtripping
it? Or are you reading the SMILES somewhere else and using this
OBC
I'm getting different InChI strings from obabel than when I invoke the
InChI format directly from C++ code. It looks like it has to do with
options ... but my code isn't setting any I/O options for the InChI
writer. Here's the output from my test program:
ERROR: incorrect InChI:
expected:
'InC
