That's *much* too easy.
Thanks!
-greg
On Thu, Jun 1, 2017 at 6:09 PM, George Papadatos <gpapada...@gmail.com>
wrote:
> Example: https://www.surechembl.org/chemical/SCHEMBL1895
>
> George.
>
> Sent from my giPhone
>
> On 1 Jun 2017, at 17:05, Greg Landrum <greg.land...@gmail.com> wrote:
>
> Hi Nils,
>
> Can you please send me the SMILES for those structures (or point me to an
> easy way to lookup a SCHEMBL id)?
>
> I will take a look at these, but I don't currently have a convenient copy
> of SCHEMBL.
>
> -greg
>
>
>
> On Thu, Jun 1, 2017 at 4:28 PM, Nils Weskamp <nils.wesk...@gmail.com>
> wrote:
>
>> Dear RDKitters,
>>
>> I just calculated RDKit "Daylight-like" fingerprints for a number of
>> public compound databases and found quite a number of examples where the
>> resulting fingerprints have *all* bits set to 1. This happens in both KNIME
>> 3.2.1 (1024/1/7) and also via the command line (2048/1/7/4) for RDKit
>> 2016.03.
>>
>> Examples include (from SureChEMBL):
>>
>> SCHEMBL5141968
>>
>> SCHEMBL13916889
>>
>> SCHEMBL16257315
>>
>> SCHEMBL16257310
>>
>> SCHEMBL16257297
>>
>> SCHEMBL16257215
>>
>> SCHEMBL16257169
>>
>> SCHEMBL8232906
>>
>> SCHEMBL16257312
>>
>> SCHEMBL13011081
>>
>> SCHEMBL12570100
>>
>> SCHEMBL14524878
>>
>> SCHEMBL6370886
>>
>> SCHEMBL15305169
>>
>> SCHEMBL16912871
>>
>> SCHEMBL13290179
>>
>>
>> Now, these are obviously some very large and complex molecules, so I
>> would expect that they contain many features and thus set many bits - but
>> all of them?
>>
>> So, in short: Are these compounds so ugly that it is normal for the
>> fingerprints to have all bits set or are they so ugly that they trigger
>> some rare bug in RDKit?
>>
>> Any ideas / suggestions / comments?
>>
>> Thanks a lot,
>> Nils
>>
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