Hello

In cases like this i know that Greg did the valid implementation according
to the standard. If you check the ctfile definition (
http://c4.cabrillo.edu/404/ctfile.pdf#page41) you will see that the data
header is pretty flexible. The only requirement is that it starts with a >.
Usually we find the and data name as in <name>, but even this seems not
required (third example). Otherwise the user is free to add whatever is
required before or after the data name. Only constraint is that external
registration numbers must be in round brackets (external Regis).

Looking at the code, I think it is not possible to suppress the sequential
numbers or replace them with something else.

Best,

Peter
On Fri, Dec 16, 2016 at 7:46 PM 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
>
>
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