From 2f6bbe03b0564b8eb64b5793d22e01a066d0ac6c Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" <41898282+github-actions[bot]@users.noreply.github.com> Date: Thu, 7 May 2026 05:16:48 +0200 Subject: [PATCH] [bot] Update molecular templates header (#9269) Co-authored-by: github-actions[bot] --- Code/GraphMol/Depictor/TemplateSmarts.h | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/Code/GraphMol/Depictor/TemplateSmarts.h b/Code/GraphMol/Depictor/TemplateSmarts.h index 2b9449f50..e4e2914ca 100644 --- a/Code/GraphMol/Depictor/TemplateSmarts.h +++ b/Code/GraphMol/Depictor/TemplateSmarts.h @@ -12,12 +12,12 @@ // templates, please refer to instructions in: // https://github.com/rdkit/molecular_templates/blob/main/README.md // +// -#include -#include +#include // clang-format off -const std::vector TEMPLATE_SMARTS = { +inline constexpr std::array TEMPLATE_SMARTS = { "[!#200&D2]1~[!#200&D2]~[!#200]2~[!#200]~[!#200]~[!#200]~1~[!#200]1~[!#200]~[!#200]~[!#200](~[!#200&D2]~[!#200&D2]~1)~[!#200]1~[!#200]~[!#200]~[!#200](~[!#200&D2]~[!#200&D2]~1)~[!#200]1~[!#200&D2]~[!#200&D2]~[!#200](~[!#200]~[!#200]~1)~[!#200]1~[!#200]~[!#200]~[!#200](~[!#200&D2]~[!#200&D2]~1)~[!#200]1~[!#200&D2]~[!#200&D2]~[!#200]~2~[!#200]~[!#200]~1 |(2.33,1.43,;3.56,2.14,;3.56,3.56,;2.33,4.28,;1.1,3.57,;1.1,2.14,;0.12,0.44,;-1.12,-0.27,;-1.12,-1.69,;0.12,-2.4,;1.35,-1.69,;1.35,-0.27,;1.1,-4.1,;1.1,-5.53,;2.33,-6.24,;3.56,-5.52,;3.56,-4.1,;2.33,-3.39,;5.53,-5.52,;5.53,-4.1,;6.76,-3.39,;8,-4.11,;7.99,-5.53,;6.76,-6.24,;8.98,-2.4,;10.21,-1.69,;10.21,-0.27,;8.98,0.44,;7.75,-0.27,;7.75,-1.69,;8,2.14,;6.76,1.43,;5.53,2.14,;5.53,3.56,;6.76,4.27,;7.99,3.56,)|", "[!#200]1~[!#200&D2]~[!#200]~[!#200]~[!#200&D3]2~[!#200]~[!#200]~[!#200]3~[!#200]~[!#200]~[!#200]~[!#200&D3](~[!#200&D3]~2~3)~[!#200&D2]~[!#200]~[!#200&D2]~[!#200]~[!#200]~[!#200&D2]~[!#200&D2]~1 |(0.88,6.2,;-0.38,6.54,;-0.71,7.79,;-1.92,8.31,;-3.35,8.16,;-4.35,9.36,;-5.57,8.92,;-5.53,7.62,;-6.46,6.72,;-6.15,5.46,;-4.9,5.1,;-3.97,6,;-4.28,7.26,;-2.49,5.27,;-1.81,3.97,;-0.06,4.07,;1.98,3.38,;4.34,5.03,;2.46,4.61,;1.21,4.95,)|", "[!#200&D2]1~[!#200]~[!#200]~[!#200]~[!#200]2~[!#200&D2]~[!#200&D2]~[!#200&D2]~[!#200&D3](~[!#200]~[!#200]~[!#200]~[!#200&D2]~[!#200&D3]3~[!#200]~[!#200]~[!#200]~[!#200]~[!#200&D3]~3~[!#200&D2]~[!#200]~[!#200]~1)~[!#200]~2 |(-4.26,2.7,;-2.96,3.45,;-1.66,2.7,;-1.66,1.2,;-2.96,0.45,;-4.26,1.2,;-5.56,0.45,;-5.56,-1.05,;-4.26,-1.8,;-4.26,-3.3,;-5.56,-4.05,;-6.86,-3.3,;-6.86,-1.8,;-8.16,-1.05,;-9.46,-1.8,;-10.76,-1.05,;-10.76,0.45,;-9.46,1.2,;-8.16,0.45,;-6.86,1.2,;-6.86,2.7,;-5.56,3.45,;-2.96,-1.05,)|",