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
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