Hi James,
This should now be fixed in the github trunk
-greg
On Sat, Nov 15, 2014 at 6:39 AM, Greg Landrum <greg.land...@gmail.com>
wrote:
> Hi James,
>
> Thanks for reporting this.
>
> Here's a somewhat more compact reproducible showing the problem:
> http://nbviewer.ipython.org/gist/greglandrum/dda2bffd0ba128d1decb
> The corresponding gist is here:
> https://gist.github.com/greglandrum/dda2bffd0ba128d1decb
>
> And here's the issue:
> https://github.com/rdkit/rdkit/issues/385
>
> -greg
>
>
>
> On Fri, Nov 14, 2014 at 10:03 PM, James Davidson <j.david...@vernalis.com>
> wrote:
>
>> Dear All,
>>
>>
>>
>> I am finding differences when I align multiple conformers to a reference
>> molecule depending on if I (a) first convert the conformers to a list of
>> individual RDKit mol objects; or (b) work directly with the multi-conformer
>> mol. In the second case I always find that conformer 0 gives the best
>> alignment score(!)
>>
>>
>>
>> If anyone can see what I am doing wrong (or – much less likely – what the
>> toolkit is doing wrong) then it would be greatly appreciated.
>>
>> I have (hopefully) attached an IPython notebook (in .ipnb and .html
>> formats) with a sanitised example (ie with ‘dummy’ molecules, and not ‘real
>> work’ structures) to illustrate the point.
>>
>>
>>
>> Kind regards
>>
>>
>>
>> James
>>
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