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From: Yannick .D. <y.d...@gm...> - 2016-09-12 19:29:14
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On Sun, Jul 10, 2016 at 7:57 PM, Yannick .Djoumbou <y.d...@gm...> wrote: > Hi all, > > I have some issues with my SMIRKS manager. > have written the SMIKRS below that I am applying on one compounds: > > [#6;A;H2X4:7]!@-[#6;A;H2X4:6]!@-[#8;X2:5][P;X4:4]([#8;X2:2]) > ([#8;A;X2H1,X1-:3])=[O;X1:1]>>[#8;X2:2][P;X4:4]1(=[O;X1:1])[ > #8;A;X:3][#6;A;H1X4:7]!@-[#6;A;H2X4:6]!@-[#8;X2:5]1 > > > I am trying to join two atoms here to form a cycle, The C7 and the O3. In > the reactant, O3 can be linked to a Hydrogen atom (case 1) or can be > negatively charged (case 2). The problem is that in the product, the O3 has > a valence of 3 (with an implicit H) (case 1), or a valence of 2 (case 2). > > The examples are illustrated in the attached file. > > > Could anyone help? > > > Thanks. > > > Regards, > |