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
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, SlashDot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss