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From: Yannick .D. <y.d...@gm...> - 2016-07-12 18:27:15
|
---------- Forwarded message ---------- From: Yannick .Djoumbou <y.d...@gm...> Date: Sun, Jul 10, 2016 at 7:57 PM Subject: Issues with my SMIRKS reaction To: amb...@li..., Nikolay Kochev <ni...@un...>, Nina Jeliazkova <jel...@gm...> 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, |
|
From: Yannick .D. <y.d...@gm...> - 2016-07-11 01:57:18
|
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, |