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[*;r6:1]~;@[*;r5;x4,*;r5;X4:2]~;@[*;r5;x2:3]
New parameter: a14aa42:[#1*;r4:1]~!-;@[*;X3;r5r4:2]~-;@[*;r5r4:3]
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New parameter: a8a: [*;r4:1]-> [*;r4:1]-;@[*;r4x2:2]-;@[*;r4:2]-;!@[!#1:3]
New parameter: a9aa14a:[*;r4#1:1]~!@[*;X3;r4r5:2]-~;!@[#1*;r5:3]New parameter: a9b: [#1:1]-
Version 1 has expanded a8 and a9 to distinguish between nonring-ring-nonring vs ring-ring-nonring as well as distinguish more between H/nonH:
New parameter: a8a: [*;r4:1]@[*;r4:2]-;!@[!#1:3]
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New parameter: a44aa9a: [#1*;r4:1]~@[*;r4:2]~-;!@[#1:3]
New parameter: a45aa9b: [*;r4#1:1]@-[*;r4:2]~-;!@[#1:3]
3-membered rings
First iteration of experiments
Moving a3 ([*;r3:1]1~;Version 2 has expanded a44 and a45 to distinguish between H/nonH:
New parameter: a44a: [#1:1]~[*;r4:2]~[#1:3]
New parameter: a45a: [*;r4:1]@[*;
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r4:2]~;!@[#1:3]
3-membered rings
First iteration of experiments
Moving a3 ([*;r3:3]1) to the 1]1~;@[*;r3:2]~;@[*;r3:3]1) to the end so that it also picks up the epoxy C-O-C angle (which was previously covered by a28). Instead of adding to the end, could also change a28 to be not-3 (or 4-) membered ring atoms.
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Second round of experiments
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First, I will change a42:[*;r4:1]-;@[*;r4:2]-;@[*;r4:3]--> [*;r4:1]-;@[*;r4x2:2]-;@[*;r4:3] to specify non-fused 4-membered rings.
Second, I will explore making both sets of exocyclic angle parameters more specific.
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