molecular_templates/template_smarts.h at main · rdkit/molecular_templates · GitHub

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//
//  Copyright (C) 2023 Schrödinger, LLC
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
// THIS FILE IS AUTOMATICALLY GENERATED. It contains templates used
// in 2D coordinate generation. If you want to contribute to these
// templates, please refer to instructions in:
// https://github.com/rdkit/molecular_templates/blob/main/README.md
//

#include <string>
#include <vector>

// clang-format off
const std::vector<std::string> 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]:3-2)-[!#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,)|",
    "[!#200&D2]1-[!#200]-[!#200&D2]-[!#200]-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200]-[!#200&D3](-[!#200]-[!#200&D2]-[!#200]-[!#200&D2]-[!#200]3-[!#200]-[!#200]-[!#200]-[!#200]-[!#200]-3-[!#200&D2]-[!#200]-[!#200]-[!#200]-1)-[!#200&D2]-2 |(3.45,3.7,;4.75,2.96,;5.5,1.66,;6.99,1.66,;7.74,0.37,;6.99,-0.92,;7.61,-2.28,;6.76,-3.51,;5.27,-3.41,;4.6,-2.07,;3.11,-2.07,;2.36,-0.78,;0.87,-0.78,;0.87,0.72,;-0.43,1.46,;-1.72,0.72,;-3.02,1.46,;-3.02,2.96,;-1.72,3.7,;-0.43,2.96,;0.87,3.7,;0.87,5.2,;2.16,5.95,;3.45,5.2,;5.35,-0.78,)|",
    "[!#200]1=[!#200&D2]-[!#200&D2]-[!#200]-[!#200&D3]2-[!#200]-[!#200]-[!#200]-[!#200]-[!#200&D3]-2-[!#200&D2]-[!#200]-[!#200]-[!#200&D2]-[!#200]2-[!#200]-[!#200]-[!#200]-[!#200&D3](-[!#200]-[!#200]-[!#200&D2]-[!#200]-[!#200&D2]-[!#200]-[!#200]-1)-[!#200&D2]-2 |(13.33,1.35,;13.33,-0.15,;12.03,-0.9,;10.73,-0.15,;9.43,-0.9,;8.13,-0.15,;6.83,-0.9,;6.83,-2.4,;8.13,-3.15,;9.43,-2.4,;10.73,-3.15,;10.73,-4.65,;12.03,-5.4,;13.33,-4.65,;14.63,-5.4,;14.63,-6.9,;15.93,-7.65,;17.23,-6.9,;17.23,-5.4,;18.52,-4.65,;18.52,-3.15,;17.23,-2.4,;17.23,-0.9,;15.93,-0.15,;15.93,1.35,;14.63,2.1,;15.93,-4.65,)|",
    "[!#200]1-[!#200&D2]-[!#200]-[!#200]-[!#200&D2]-[!#200]2-[!#200]-[!#200]-[!#200]-[!#200]-[!#200]-2-[!#200&D2]-[!#200]-[!#200&D2]-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200]-[!#200](-[!#200]-[!#200]-[!#200&D2]-1)-[!#200&D2]-2 |(-12.42,3.97,;-13.92,3.97,;-14.67,5.27,;-16.17,5.27,;-16.92,3.97,;-18.32,3.43,;-19.62,4.18,;-20.92,3.43,;-20.92,1.93,;-19.62,1.18,;-18.32,1.93,;-16.92,1.39,;-16.17,0.09,;-14.67,0.09,;-13.92,-1.21,;-12.42,-1.21,;-11.67,-2.51,;-10.16,-2.51,;-9.41,-1.21,;-10.16,0.09,;-9.41,1.39,;-10.16,2.67,;-11.67,2.67,;-11.67,0.09,)|",
    "[!#200]1-[!#200&D2]-[!#200]-[!#200]-[!#200]-[!#200&D2]-[!#200]2-[!#200]-[!#200]-[!#200]-[!#200](-[!#200]-[!#200]-[!#200&D2]-[!#200&D2]-[!#200&D3]3-[!#200]-[!#200]-[!#200]-[!#200]-[!#200]-3-[!#200]-[!#200&D2]-[!#200]-[!#200]-[!#200&D2]-1)-[!#200&D2]-2 |(3.36,1.33,;3.36,-0.17,;4.66,-0.92,;4.66,-2.42,;3.36,-3.17,;2.06,-2.42,;0.76,-3.17,;0.76,-4.67,;-0.54,-5.41,;-1.84,-4.67,;-1.84,-3.17,;-3.14,-2.42,;-3.14,-0.92,;-1.84,-0.17,;-1.84,1.33,;-3.14,2.08,;-4.44,1.33,;-5.74,2.08,;-5.74,3.58,;-4.44,4.33,;-3.14,3.58,;-1.84,4.33,;-0.54,3.58,;0.76,4.33,;2.06,3.58,;2.06,2.08,;-0.54,-2.42,)|",
    "[!#200]1-[!#200&D2]-[!#200&D2]-[!#200]-[!#200&D2]-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200]-[!#200]-[!#200]-2-[!#200]-[!#200&D2]-[!#200]-[!#200&D2]-[!#200&D3]2-[!#200]-[!#200]-[!#200]-[!#200&D3](-[!#200]-[!#200]-[!#200&D2]-[!#200]-1)-[!#200&D2]-2 |(2.29,2.48,;1.76,1.08,;0.46,0.33,;-0.84,1.08,;-2.14,0.33,;-3.44,1.08,;-4.74,0.33,;-6.03,1.08,;-7.33,0.33,;-7.33,-1.17,;-6.03,-1.91,;-4.74,-1.17,;-3.44,-1.91,;-2.14,-1.17,;-0.84,-1.91,;0.46,-1.17,;1.76,-1.91,;1.76,-3.41,;3.06,-4.16,;4.35,-3.41,;4.35,-1.91,;5.65,-1.17,;5.65,0.33,;4.33,1.08,;3.79,2.48,;3.06,-1.17,)|",
    "[!#200]1:[!#200]:[!#200]2:[!#200&D2]:[!#200](:[!#200]:1)-[!#200]-[!#200&D2]-[!#200]-[!#200]-[!#200&D2]-[!#200]1:[!#200]:[!#200]:[!#200]:[!#200](:[!#200&D2]:1)-[!#200]-[!#200&D2]-[!#200]-[!#200&D2]-[!#200]-2 |(0.09,5.36,;1.36,4.57,;1.36,3.07,;-0.05,2.56,;-1.41,3.2,;-1.26,4.7,;-2.64,2.35,;-2.52,0.86,;-3.49,-0.29,;-2.99,-1.7,;-1.51,-1.97,;-0.66,-3.2,;-1.15,-4.62,;-0.18,-5.76,;1.3,-5.48,;1.79,-4.07,;0.82,-2.93,;3.03,-3.21,;2.31,-1.9,;3.09,-0.62,;2.24,0.62,;2.51,2.09,)|",
    "[!#200]1-[!#200]-[!#200]-[!#200&D2]-[!#200&D3]2-[!#200]-[!#200]-[!#200]-[!#200&D3](-[!#200]-[!#200]-[!#200&D2]-[!#200]-[!#200]3-[!#200]-[!#200]-[!#200]-[!#200](-[!#200&D2]-3)-[!#200]-[!#200&D2]-1)-[!#200&D2]-2 |(-1.88,-3.03,;-3.18,-2.28,;-3.18,-0.78,;-1.88,-0.03,;-1.88,1.47,;-3.18,2.22,;-3.18,3.72,;-1.88,4.47,;-0.58,3.72,;0.72,4.47,;2.02,3.72,;2.02,2.22,;3.32,1.47,;3.32,-0.03,;4.62,-0.78,;4.62,-2.28,;3.32,-3.03,;2.02,-2.28,;2.02,-0.78,;0.72,-3.03,;-0.58,-2.28,;-0.58,2.22,)|",
    "[!#200]1:[!#200]:[!#200&D3]2:[!#200&D2]:[!#200&D3](:[!#200]:1)-[!#200]-[!#200&D2]-[!#200]-[!#200]-[!#200&D2]-[!#200]-[!#200]-[!#200]-[!#200&D2]-[!#200]-[!#200&D2]-[!#200]-[!#200]-2 |(4.8,-0.72,;4.06,-2.02,;2.56,-2.02,;1.81,-0.72,;2.56,0.58,;4.06,0.58,;1.81,1.88,;0.31,1.88,;-0.44,3.18,;-1.94,3.18,;-2.69,1.88,;-4.19,1.88,;-4.94,0.58,;-4.19,-0.72,;-2.69,-0.72,;-1.94,-2.02,;-0.44,-2.02,;0.31,-3.32,;1.81,-3.32,)|",
    "[!#200]1-[!#200]-[!#200]-[!#200&D3]2-[!#200&D3](-[!#200]-1)-[!#200]1-[!#200]-[!#200]-[!#200]-2-[!#200&D2]-[!#200&D2]-1 |(-2.94,-0.77,;-2.94,0.77,;-1.6,1.54,;-0.27,0.77,;-0.27,-0.77,;-1.6,-1.54,;1.06,-1.54,;2.4,-0.77,;2.4,0.77,;1.06,1.54,;1.33,0.51,;1.33,-0.51,)|",
    "[!#200]1-[!#200]-[!#200]-[!#200]-[!#200&D3]2-[!#200]-[!#200]-[!#200]-[!#200]-[!#200]-[!#200]-[!#200]3-[!#200&D2]-[!#200](-[!#200]-[!#200]-[!#200&D3](-[!#200]-[!#200]-[!#200]-1)-[!#200&D2]-2)-[!#200]-3 |(-1.89,30.04,;-2.03,28.38,;-1.22,27.25,;0.24,26.77,;1.63,27.05,;2.02,25.65,;2.97,24.56,;4.31,23.99,;5.76,24.06,;7.04,24.75,;7.89,25.92,;7.78,28.04,;6.39,28.45,;6.8,29.84,;5.46,30.41,;4.01,30.34,;2.7,29.56,;1.98,30.77,;0.8,31.43,;-0.76,31.28,;2.62,28.11,;8.19,29.43,)|",
    "[!#200]1-[!#200]-[!#200]-[!#200]-[!#200&D3]2-[!#200]-[!#200]-[!#200]3-[!#200&D2]-[!#200](-[!#200]-[!#200]-[!#200]-[!#200]-[!#200]-[!#200]-[!#200&D3](-[!#200]-[!#200]-1)-[!#200&D2]-2)-[!#200]-3 |(-1.62,29.21,;-1.04,30.56,;0.27,31.22,;1.7,30.89,;2.58,29.72,;3.91,30.51,;5.38,30.58,;6.73,30.01,;6.31,28.6,;7.71,28.18,;7.83,26.05,;6.97,24.86,;5.68,24.16,;4.21,24.09,;2.86,24.67,;1.89,25.77,;1.5,27.18,;0.04,27,;-1.19,27.8,;2.5,28.25,;8.13,29.59,)|",
    "[!#200]1-[!#200]-[!#200]-[!#200&D4]23-[!#200]-[!#200]-[!#200]-[!#200]-[!#200]-2-[!#200]-[!#200]2-[!#200]-[!#200]-[!#200]-[!#200&D3](-[!#200]-1)-[!#200&D3]-3-2 |(-1,-3.09,;0.42,-2.62,;0.84,-1.18,;0.48,0.27,;1.4,-0.91,;2.89,-0.7,;3.45,0.7,;2.52,1.88,;1.04,1.66,;-0.12,2.63,;-1.39,1.83,;-2.83,2.24,;-3.91,1.19,;-3.54,-0.26,;-2.1,-0.67,;-2.19,-2.17,;-1.02,0.37,)|",
    "[!#200]1-[!#200]-[!#200]-[!#200]2-[!#200&D3]3-[!#200]-[!#200]-[!#200](-[!#200&D2]-[!#200]-[!#200]-[!#200&D4]4(-[!#200]-[!#200]-[!#200]-[!#200]-[!#200]-4)-[!#200]-[!#200]-3)-[!#200]-2-[!#200]-1 |(-2.15,-1.45,;-2.15,0,;-0.9,0.72,;0.35,0,;1.61,0.72,;2.86,0,;2.86,-1.45,;1.61,-2.17,;1.98,-0.78,;0.35,1.44,;0.35,2.89,;1.08,4.14,;-0.32,4.51,;-0.69,5.91,;0.33,6.93,;1.73,6.56,;2.1,5.16,;2.33,3.42,;2.33,1.97,;0.35,-1.45,;-0.9,-2.17,)|",
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    "[!#200]1:[!#200]:[!#200&D3]2:[!#200&D2]:[!#200&D3](:[!#200]:1)-[!#200]1-[!#200&D2]-[!#200&D2]-[!#200](-[!#200]-[!#200&D2]-[!#200]-[!#200&D3]3:[!#200]:[!#200]:[!#200]:[!#200]:[!#200&D3]:3-2)-[!#200]-[!#200&D3]2:[!#200&D2]:[!#200&D2]:[!#200](:[!#200]:[!#200]:2)-[!#200]-[!#200&D3]2:[!#200]:[!#200&D3]3:[!#200&D2]:[!#200&D3](:[!#200&D2]:2)-[!#200&D3](-[!#200]-[!#200&D2]-1)-[!#200]-[!#200&D2]-[!#200]-[!#200&D2]-[!#200]-[!#200]-[!#200]-[!#200&D3]1:[!#200]:[!#200]:[!#200&D3](:[!#200&D2]:[!#200&D2]:1)-[!#200]-3 |(-0.74,-5.67,;0.57,-6.39,;1.84,-5.59,;1.91,-4.09,;0.56,-3.44,;-0.75,-4.17,;0.44,-1.94,;1.74,-1.19,;3.04,-1.94,;4.34,-1.19,;5.39,-2.32,;4.6,-3.6,;5.17,-4.98,;4.45,-6.3,;5.42,-7.44,;4.92,-8.85,;3.44,-9.12,;2.47,-7.98,;2.98,-6.57,;4.34,0.3,;3.04,1.05,;1.74,0.3,;0.44,1.05,;0.44,2.55,;1.74,3.3,;3.04,2.55,;-0.86,3.3,;-2.15,2.55,;-3.45,3.3,;-4.75,2.55,;-4.75,1.05,;-3.45,0.3,;-2.15,1.05,;-3.45,-1.19,;-2.15,-1.94,;-0.86,-1.19,;-4.75,-1.94,;-6.05,-1.19,;-7.35,-1.94,;-8.65,-1.19,;-9.94,-1.94,;-11.24,-1.19,;-11.24,0.3,;-9.94,1.05,;-9.94,2.55,;-8.65,3.3,;-7.35,2.55,;-7.35,1.05,;-8.65,0.3,;-6.05,3.3,)|",
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};
// clang-format on