On 26/08/14 10:42, acanada wrote:
>
> What is the best approach to write mol/sdf files for a compound which I
> already have chebi, inChi?
>
>
m=Chem.MolFromInchi('InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3')
print >>file('foo.mol','w+'),Chem.MolToMolBlock(m)
------------------------------------------------------------------------------
Slashdot TV.
Video for Nerds. Stuff that matters.
http://tv.slashdot.org/
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
