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[bot] Update molecular templates header (#9193)

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2026-03-21 09:09:40 +01:00
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parent 92e0b695e0
commit fd2ea88fdb
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Code/GraphMol/Depictor/TemplateSmarts.h
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@@ -94,5 +94,21 @@ const std::vector<std::string> TEMPLATE_SMARTS = {
"[!#200]1-[!#200]-[!#200]2-[!#200]-[!#200]-1-[!#200&D2]-2 |(0.562,0.77,;0.562,-0.77,;-0.9027,-1.2459,;-1.8079,0,;-0.9027,1.2459,;-0.5912,0,)|",
"[!#200]1-[!#200]2-[!#200&D3]3-[!#200]-[!#200]4-[!#200]5-[!#200]-[!#200&D3]-3-[!#200]-1-[!#200&D3]-5-[!#200&D3]-2-4 |(-1.68833,-1.6056,;-0.474804,-0.723925,;-1.13662,-0.251107,;0.360708,1.45266,;-0.93833,2.20266,;-2.43833,2.20266,;-3.73737,1.45266,;-2.19718,-0.251107,;-2.90185,-0.723925,;-2.43833,0.70266,;-0.93833,0.70266,)|",
"[!#200&D3]12-[!#200&D2]-[!#200&D2]-[!#200&D3](-[!#200]-[!#200]-1)-[!#200]-[!#200&D3]1-[!#200&D2]-[!#200&D2]-[!#200&D3](-[!#200]-[!#200]-1)-[!#200&D3]1-[!#200]-[!#200]-[!#200](-[!#200]-[!#200&D3]3-[!#200]-[!#200]-[!#200&D3](-[!#200]-[!#200&D2]-[!#200]-[!#200&D2]-[!#200]-[!#200&D2]-[!#200]-[!#200&D2]-[!#200]-[!#200&D2]-[!#200]-[!#200]-2)-[!#200&D2]-[!#200&D2]-3)-[!#200&D2]-[!#200&D2]-1 |(-4.50109,2.65143,;-3.19401,1.91553,;-3.17777,0.415622,;-4.46861,-0.348398,;-5.77569,0.387492,;-5.79193,1.88741,;-4.45237,-1.84831,;-3.15333,-2.59831,;-1.85429,-1.84831,;-0.555251,-2.59831,;-0.55525,-4.09831,;-1.85428,-4.84831,;-3.15333,-4.09831,;6.07594,-4.09867,;7.37497,-4.84866,;8.67401,-4.09866,;8.67402,-2.59866,;9.97305,-1.84866,;9.97305,-0.348662,;11.2721,0.401339,;11.2721,1.90134,;9.97305,2.65134,;9.97305,4.15134,;8.47305,4.15134,;7.17402,4.90134,;5.87498,4.15134,;4.57594,4.90134,;3.2769,4.15134,;1.97786,4.90134,;0.678826,4.15134,;-0.620212,4.90134,;-1.91925,4.15134,;-3.21829,4.90134,;-4.51733,4.15134,;8.67402,1.90134,;8.67402,0.401336,;7.37498,-1.84867,;6.07593,-2.59867,)|",
"[!#200]1-[!#200]-[!#200]2-[!#200]-[!#200]-1-[!#200&D2]-2 |(0.71,-0.977231,;-0.71,-0.977231,;-1.1488,0.373269,;0,1.20792,;1.1488,0.373269,;0,-0.126731,)|",
"[!#200]1-[!#200]-[!#200]2-[!#200]-[!#200](-[!#200]-1)-[!#200&D2]-2 |(0,-1.42,;1.22976,-0.71,;1.22976,0.71,;0,1.42,;-1.22976,0.71,;-1.22976,-0.71,;0,0.21,)|",
"[!#200]1-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200]-1-[!#200&D2]-2 |(0.71,1.22976,;-0.71,1.22976,;-1.42,0,;-0.71,-1.22976,;0.71,-1.22976,;1.42,0,;0,0.5,)|",
"[!#200]1-[!#200]-[!#200]-[!#200]2-[!#200]-[!#200](-[!#200]-1)-[!#200&D2]-2 |(0.71,-1.47433,;-0.71,-1.47433,;-1.59536,-0.364129,;-1.27938,1.02027,;0,1.63638,;1.27938,1.02027,;1.59536,-0.364129,;0,0.520268,)|",
"[!#200]1-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200](-[!#200]-1)-[!#200&D2]-2 |(0,-1.63638,;1.27938,-1.02027,;1.59536,0.364129,;0.71,1.47433,;-0.71,1.47433,;-1.59536,0.364129,;-1.27938,-1.02027,;0,-0.135871,)|",
"[!#200]1-[!#200]-[!#200]-[!#200]2-[!#200]-[!#200](-[!#200]-[!#200]-1)-[!#200&D2]-2 |(0,-1.85532,;1.31191,-1.31191,;1.85532,0,;1.31191,1.31191,;0,1.85532,;-1.31191,1.31191,;-1.85532,0,;-1.31191,-1.31191,;0,0.811909,)|",
"[!#200]1-[!#200]-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200](-[!#200]-1)-[!#200&D2]-2 |(0.71,-1.71409,;-0.71,-1.71409,;-1.71409,-0.71,;-1.71409,0.71,;-0.71,1.71409,;0.71,1.71409,;1.71409,0.71,;1.71409,-0.71,;0,0.21,)|",
"[!#200]1-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200]-[!#200](-[!#200]-1)-[!#200&D2]-2 |(0,1.85532,;-1.31191,1.31191,;-1.85532,0,;-1.31191,-1.31191,;0,-1.85532,;1.31191,-1.31191,;1.85532,0,;1.31191,1.31191,;0,0.5,)|",
"[!#200]1-[!#200]-[!#200]2-[!#200&D2]-[!#200&D2]-[!#200]-1-[!#200]-2 |(-0.71,-0.977231,;0.71,-0.977231,;1.1488,0.373269,;0.382935,-0.226731,;-0.382935,-0.226731,;-1.1488,0.373269,;0,1.20792,)|",
"[!#200]1-[!#200]-[!#200]2-[!#200&D2]-[!#200&D2]-[!#200](-[!#200]-1)-[!#200]-2 |(0,-1.42,;1.22976,-0.71,;1.22976,0.71,;0.409919,0.11,;-0.409919,0.11,;-1.22976,0.71,;-1.22976,-0.71,;0,1.42,)|",
"[!#200]1-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200]-1-[!#200&D2]-[!#200&D2]-2 |(-0.71,1.22976,;0.71,1.22976,;1.42,0,;0.71,-1.22976,;-0.71,-1.22976,;-1.42,0,;-0.473333,0.6,;0.473333,0.6,)|",
"[!#200]1-[!#200]-[!#200]-[!#200]2-[!#200&D2]-[!#200&D2]-[!#200](-[!#200]-1)-[!#200]-2 |(0.71,-1.47433,;-0.71,-1.47433,;-1.59536,-0.364129,;-1.27938,1.02027,;-0.426459,0.420268,;0.426459,0.420268,;1.27938,1.02027,;1.59536,-0.364129,;0,1.63638,)|",
"[!#200]1-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200](-[!#200]-1)-[!#200&D2]-[!#200&D2]-2 |(0,-1.63638,;1.27938,-1.02027,;1.59536,0.364129,;0.71,1.47433,;-0.71,1.47433,;-1.59536,0.364129,;-1.27938,-1.02027,;-0.531785,-0.235871,;0.531785,-0.235871,)|",
"[!#200]1-[!#200]-[!#200]-[!#200]2-[!#200&D2]-[!#200&D2]-[!#200](-[!#200]-[!#200]-1)-[!#200]-2 |(0,-1.85532,;1.31191,-1.31191,;1.85532,0,;1.31191,1.31191,;0.437303,0.711909,;-0.437303,0.711909,;-1.31191,1.31191,;-1.85532,0,;-1.31191,-1.31191,;0,1.85532,)|",
"[!#200]1-[!#200]-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200](-[!#200]-1)-[!#200&D2]-[!#200&D2]-2 |(0.71,-1.71409,;-0.71,-1.71409,;-1.71409,-0.71,;-1.71409,0.71,;-0.71,1.71409,;0.71,1.71409,;1.71409,0.71,;1.71409,-0.71,;0.571364,0.11,;-0.571364,0.11,)|",
"[!#200]1-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200]-[!#200](-[!#200]-1)-[!#200&D2]-[!#200&D2]-2 |(0,1.85532,;-1.31191,1.31191,;-1.85532,0,;-1.31191,-1.31191,;0,-1.85532,;1.31191,-1.31191,;1.85532,0,;1.31191,1.31191,;0.61844,0.6,;-0.61844,0.6,)|",
};
// clang-format on