This SD file is then used as an input for another program, that program is
having problems reading the sequence numbers.

Thanks,
MAK

On Fri, Dec 16, 2016 at 10:43 PM, Greg Landrum <greg.land...@gmail.com>
wrote:

> It's easy enough to make this an option, but given that it is part of the
> SDF spec (as Andrew has pointed out) the only reason I can think of to do
> so would be because it causes problems for some other piece of (likely
> commonly used) software.
>
> Are the sequence numbers causing a problem for you?
>
> -greg
>
>
>
>
>
>
> On Sat, Dec 17, 2016 at 1:46 AM +0100, "Milinda Samaraweera" <
> milindaatw...@gmail.com> wrote:
>
> Dear Users,
>>
>> I was using the SDWriter in the rdkit kit to generate a SD file with
>> mutiple entries generated using smiles and later assign SD tag data (e.g.
>> pubchem_ID, IUPAC_name, etc).
>>
>> However at the end of each tag header I noticed there is a number
>> (bolded):
>>
>> ...
>> >  <Name_IUPAC_CAS> * (1) *
>> N1-(2-ethylbutyl)hexane-1,3,6-triamine
>>
>> >  <PubChemID>  *(1) *
>> 118903148
>>
>> ...
>> M  END
>> >  <Name_IUPAC_CAS> * (2)*
>> N1,N2-dimethyl-N2-[3-(methylamino)propyl]-N1-propylpropane-1,2-diamine
>>
>> >  <PubChemID> * (2) *
>> 118883401
>>
>> What is this number and how you avoid printing this number when SDwriter
>> is used? As this number is not found in standard SD files.
>>
>> Thanks,
>> CodeMAK
>>
>>


-- 
Milinda Samaraweera, Ph.D.
Postdoctoral Fellow, Department of Pharmacy
University of Connecticut
69 North Eagleville road
Storrs, CT, 06269
milindaatw...@gmail.com
860-617-8594
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