[Open Babel] Guanine tautomer

[Stefano Forli]

Hi,




These were the most promising attempts, but none of them work:

-----
#guanine whatson & crick tautomer



-----

and multiple hydrogens are attached to the molecule (guanine_after).mol2:

 $ obabel -imol2 guanine.mol2 -p 9 -omol2 -O guanine_after.mol2

Any advice would be welcome.

Thanks,

S





--

 Stefano Forli, PhD

 Assistant Professor
 Dept. of Integrative Structural
 and Computational Biology, MB-112A
 The Scripps Research Institute
 10550  North Torrey Pines Road
 La Jolla,  CA 92037-1000,  USA.

    tel: +1 (858)784-2055
    fax: +1 (858)784-2860
    email: fo...@scripps.edu
    http://www.scripps.edu/~forli/

I'm trying to write a rule for the phmodel that generates the Watson-Crick tautomer of guanine (guanine.mol2), using OpenBabel 2.3.2. TRANSFORM *[n]1[c][n][c]2[c]1[#7D3:1][c]([N])[#7D2:2][c]2=[O] >> *[n]1[c][n][c]2[c]1[#7D2:1][c]([N])[#7D3:2][c]2=[O] 1E+19 TRANSFORM *[c]1[c][#7D3:1][c]([N])[#7D2:2][c]1=[O] >> *[c]1[c][#7D2:1][c]([N])[#7D3:2][c]1=[O] 1E+19

guanine.mol2
Description: chemical/mol2

guanidine_after.mol2
Description: chemical/mol2

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