gaussTorsionPreferences_v4_smallrings.h

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//
//  Copyright (C) 2026 ETH Zurich and other RDKit contributors
//  Author: Niels Maeder
//
//   @@ 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.
#include <string>
#include <vector>
 
using GaussianTorsionAngleRaw =
    std::vector<std::tuple<std::string, std::vector<double>,
                           std::vector<double>, std::vector<double>>>;
 
 
namespace GaussTorsions{
const GaussianTorsionAngleRaw SmallRings{
{"[x3;r{-8}:1]@;~[A;x3;r3:2]@;-[A;x2;r3:3]@;~[!#1;r{-8}:4]", {1.004}, {1.847}, {0.281}},
{"[!#1;r{-8}:1]@;~[A;r3:2]@;-[A;r3:3]@;~[!#1;r{-8}:4]", {0.017, 0.972, 0.026}, {0.837, 1.897, 6.283}, {0.664, 0.263, 0.191}},
{"[!#1;r{-4}:1]1@[C;r{-4}:2]@;-[C;r{-4}:3]@[!#1;r{-4}:4]1", {0.862}, {6.283}, {0.327}},
{"[!#1;r{-4}:1]@[A;r{-4}:2]@;-[!#1;r{5-8}:3]@[!#1;r{5-8}:4]", {0.151, 0.064, 0.158}, {1.185, 3.142, 6.283}, {0.531, 1.443, 0.696}},
{"[!#1;r{5-8}:1]@[C^2;r{5-8}:2]@;-[C^2;r{5-8}:3]@[!#1;r{5-8}:4]", {0.097, 1.144}, {3.142, 6.283}, {0.221, 0.202}},
{"[!#1;r5:1]@;=,:[C^2;r5:2]@;-[C;r5:3]@[!#1;r5:4]", {0.07, 0.878}, {2.185, 6.283}, {0.511, 0.275}},
{"[!#1;r{5-6}:1]@;=,:[C^2;r{5-6}:2]@;-[C;r{5-6}:3]@[!#1;r{5-6}:4]", {0.134, 0.365}, {2.373, 6.283}, {0.46, 0.622}},
{"[!#1;r{5-8}:1]@;=,:[C^2;r{5-8}:2]@;-[C;r{5-8}:3]@[!#1;r{5-8}:4]", {0.377, 0.056}, {1.246, 3.142}, {0.608, 0.59}},
{"[!#1;r{5-8}:1]@[C^2;r5:2]@;-[C;r5:3]@[!#1;r{5-8}:4]", {0.158, 0.578}, {2.141, 6.283}, {0.439, 0.369}},
{"[!#1;r{5-8}:1]@[C^2;r{5-6}:2]@;-[C;r{5-6}:3]@[!#1;r{5-8}:4]", {0.564, 0.029}, {0.669, 3.142}, {0.459, 0.811}},
{"[!#1;r{5-8}:1]@[C^2;r{5-8}:2]@;-[C;r{5-8}:3]@[!#1;r{5-8}:4]", {0.486, 0.035}, {1.255, 3.142}, {0.483, 0.622}},
{"[!#1;R3;r{5-8}:1]@[CX4;R2;r{5-8}:2]@;-[CX4;R2;r{5-8}:3]@[!#1;R3;r{5-8}:4]", {0.258, 0.76}, {0.819, 6.283}, {0.353, 0.245}},
{"[!#1;R2;r5:1]@[CX4;R1;r5:2]@;-[CX4;R1;r5:3]@[!#1;R2;r5:4]", {0.646, 0.374}, {0.646, 6.283}, {0.201, 0.419}},
{"[!#1;R2;r{5-6}:1]@[CX4;R1;r{5-6}:2]@;-[CX4;R1;r{5-6}:3]@[!#1;R2;r{5-6}:4]", {1.379}, {0.917}, {0.195}},
{"[!#1]1@[x3;r5:1]@[CX4;x2;r5:2]@;-[CX4;x3;r5:3]@[!#1;r5:4]1", {0.804}, {0.495}, {0.361}},
{"[!#1]1@[x3;r5:1]@[CX4;r5:2]@;-[CX4;r5:3]@[x3;r5:4]1", {0.85}, {0.486}, {0.34}},
{"[!#1]1@[x3;r{5-6}:1]@[CX4;r5:2]@;-[CX4;r5:3]@[x3;r{5-6}:4]@[!#1]1", {0.936, 0.038}, {0.767, 6.283}, {0.296, 0.174}},
{"[!#1]1@[x3;C^2,c,r3;r{5-6}:1]@[CX4;r{5-6}:2]@;-[CX4;r{5-6}:3]@[x3;r{5-6}:4]@[!#1]1", {1.221}, {0.837}, {0.226}},
{"[!#1]1@[x3;r{5-6}:1]@[CX4;r{5-6}:2]@;-[CX4;r{5-6}:3]@[x3;r{5-6}:4]@[!#1]1", {1.487, 0.027}, {0.981, 6.283}, {0.178, 0.588}},
{"[CX4;r{5-7}:1]1@[CX4;r{5-7}:2]@;-[CX4;x3;r{5-7}:3]@[!#1;r{5-7}:4]@[!#1]@[!#1]@[!#1]1", {0.715}, {1.152}, {0.378}},
{"[CX4;r{5-8}:1]1@[CX4;r{5-8}:2]@;-[CX4;x3;r{5-8}:3]@[!#1;r{5-8}:4]@[!#1]@[!#1]@[!#1]@[!#1]1", {0.117, 0.388, 0.359}, {0.599, 1.554, 2.498}, {0.253, 0.385, 0.29}},
{"[C^2,a;r{5-8}:1]@[CX4;x2;r5:2]@;-[CX4;x2;r5:3]@[!#1;r{5-8}:4][C^2,a]", {0.854}, {0.4}, {0.354}},
{"[!#1;r{5-8}:1]@[CX4;x3;r{5-8}:2]@;-[CX4;r{5-8}:3]@[!#1;r{5-8}:4]", {0.478, 0.244}, {0.969, 3.142}, {0.318, 0.433}},
{"[!#1]1@[!#1;R1;r5:1]@[CX4;R2;r5:2]@;-[CX4;R2;r5:3]@[!#1;R1;r5:4]1", {0.709}, {0.471}, {0.401}},
{"[C^2,a;r{5-8}][C^2,a;r{5-8}:1]@[CX4;r{5-8}:2]@;-[CX4;r{5-8}:3]@[!#1;r{5-8}:4]", {0.676, 0.046}, {0.966, 3.142}, {0.323, 0.942}},
{"[!#1;r5:1]@[CX4;r5:2]@;-[CX4;r5:3]@[!#1;r5:4]", {0.731, 0.01}, {0.554, 1.832}, {0.387, 0.324}},
{"[C^2,c,x4;r{5-8}:1]@[CX4;r{5-8}:2]@;-[CX4;r{5-8}:3]@[!#1;r{5-8}:4]", {1.065, 0.046}, {0.922, 3.142}, {0.235, 0.259}},
{"[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[CX4;r{5-8}:3]@[!#1;r{5-8}:4]", {1.498, 0.011, 0.021}, {0.993, 3.142, 6.283}, {0.174, 0.284, 0.621}},
{"[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[C;r{5-8}:3]@[!#1;r{5-8}:4]", {0.87}, {0.434}, {0.338}},
{"[!#1;r{5-8}:1]@[C;r5:2]@;-[a;r{5-6}:3]@[!#1;r{5-8}:4]", {0.048, 0.062, 0.513, 0.554}, {1.111, 2.035, 3.142, 6.283}, {0.735, 0.265, 0.213, 0.202}},
{"[!#1;r{5-8}:1]@[C;r{5-6}:2]@;-[a;r{5-6}:3]@[!#1;r{5-8}:4]", {0.281, 0.214}, {3.142, 6.283}, {0.55, 0.586}},
{"[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[a;r{5-8}:3]@[!#1;r{5-8}:4]", {0.241, 0.189}, {1.139, 2.225}, {0.694, 0.563}},
{"[a;r5:1]@[c;r5:2]@;-[N;r{5-6}:3]@[!#1;r{5-8}:4]", {0.035, 1.257}, {3.142, 6.283}, {0.564, 0.195}},
{"[a;r{5-6}:1]@[c;r{5-6}:2]@;-[N;r{5-6}:3]@[!#1;r{5-8}:4]", {0.202, 0.219}, {3.142, 6.283}, {0.671, 0.694}},
{"[a;r{5-8}:1]@[c;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]", {0.341, 0.26}, {0.927, 2.382}, {0.426, 0.509}},
{"[!#1;r{5-8}:1]@[C^2;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]", {0.075, 1.118}, {3.142, 6.283}, {0.365, 0.216}},
{"[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[NX2;r{5-8}:3]@[!#1;r{5-8}:4]", {0.107, 0.076, 0.599}, {1.29, 2.158, 6.283}, {0.197, 0.368, 0.362}},
{"[!#1;r{5-8}:1]@[CX4;r5:2]@;-[ND3;r5:3]@[!#1;r{5-8}:4]", {0.052, 0.025, 0.426}, {2.026, 3.142, 6.283}, {0.608, 0.502, 0.558}},
{"[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[C;r{5-8}:4]=O", {0.381, 0.142, 0.106}, {0.629, 1.719, 2.687}, {0.491, 0.323, 0.479}},
{"[C^2,c,r5;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[!#1;r{5-8}:4]", {0.704, 0.057, 0.067}, {0.891, 3.142, 6.283}, {0.291, 0.401, 0.697}},
{"[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[!#1;r{5-8}:4]@[C^2,c,r5;r{5-8}]", {0.597, 0.088}, {1.043, 3.142}, {0.378, 0.317}},
{"[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[!#1;!#6;r{5-8}:4]", {1.093, 0.039, 0.055}, {0.969, 3.142, 6.283}, {0.214, 0.21, 0.615}},
{"[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[C^2,c;r{5-8}:4]", {0.836}, {0.528}, {0.329}},
{"[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]([C^2,c])[!#1;r{5-8}:4]", {1.5}, {0.985}, {0.178}},
{"[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[!#1;r{5-8}:4]", {1.381, 0.059, 0.034}, {0.994, 3.142, 6.283}, {0.176, 0.186, 0.586}},
{"[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[ND3;r{5-8}:3]@[C;r{5-8}:4]=O", {0.767}, {1.843}, {0.337}},
{"[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[ND3;r{5-8}:3](C=O)[!#1;r{5-8}:4]", {0.321, 0.441}, {0.657, 1.501}, {0.331, 0.398}},
{"[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[ND3;r{5-8}:3]@[!#1;r{5-8}:4]", {0.437, 0.017}, {1.348, 3.142}, {0.607, 0.423}},
{"[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]", {0.971, 0.055}, {0.987, 3.142}, {0.212, 0.366}},
{"[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]", {0.94}, {6.283}, {0.301}},
{"[!#1;r{5-8}:1]@[C^2,c;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]", {0.027, 0.136, 0.783}, {1.341, 3.142, 6.283}, {0.684, 0.383, 0.259}},
{"[!#1;r{5-8}:1]@[CX4;r5:2]@;-[O;r5:3]@[!#1;r{5-8}:4]", {0.073, 0.367}, {2.227, 6.283}, {0.576, 0.677}},
{"[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[O;r{5-6}:3]@[C^2,c;r{5-8}:4]", {0.934, 0.039}, {0.825, 3.142}, {0.248, 0.685}},
{"[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[O;r{5-6}:3]@[!#1;r{5-8}:4]", {1.314, 0.067}, {1.021, 3.142}, {0.194, 0.228}},
{"[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]", {0.228, 0.518, 0.036}, {0.795, 1.514, 3.142}, {0.332, 0.362, 0.627}},
{"[!#1;r{5-8}:1]@[C^2,c;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]", {0.181, 0.821}, {3.142, 6.283}, {0.3, 0.221}},
{"[!#1;r{5-8}:1]@[CX4;r5:2]@;-[S;r5:3]@[!#1;r{5-8}:4]", {0.037, 0.014, 0.393}, {2.107, 3.142, 6.283}, {0.513, 0.171, 0.678}},
{"[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[S;r{5-6}:3]@[!#1;r{5-8}:4]", {0.963, 0.016}, {0.973, 3.142}, {0.256, 0.49}},
{"[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]", {0.298, 0.595}, {0.714, 1.422}, {0.319, 0.292}},
{"[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]", {0.945}, {0.989}, {0.299}},
{"[!#1;r{5-8}:1]@[NX2;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]", {0.019, 0.828}, {3.142, 6.283}, {0.553, 0.279}},
{"[!#1^2,a;r{5-8}:1]@[N;r{5-6}:2]@;-[N;r{5-6}:3]@[!#1;r{5-8}:4]", {0.055, 0.408}, {1.898, 6.283}, {0.654, 0.573}},
{"[!#1;R2,R3;r{5-8}:1]@[N;r{5-6}:2]@;-[N;r{5-6}:3]@[!#1;R2,R3;r{5-8}:4]", {0.527}, {0.809}, {0.547}},
{"[!#1;r{5-8}:1]@[N;r5:2]@;-[N;r5:3]@[!#1;r{5-8}:4]", {0.06, 0.534}, {1.5, 6.283}, {0.253, 0.541}},
{"[!#1;r{5-8}:1]@[N;r{5-6}:2]@;-[N;r{5-6}:3]@[!#1;r{5-8}:4]", {1.057}, {1.01}, {0.249}},
{"[!#1;r{5-8}:1]@[N;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]", {0.534}, {1.471}, {0.515}},
{"[!#1;r{5-8}:1]@[N;r{5-6}:2]@;-[a;r{5-6}:3]@[!#1;r{5-8}:4]", {0.358, 0.195}, {0.482, 3.142}, {0.44, 0.677}},
{"[!#1;r{5-8}:1]@[NX2;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]", {0.881}, {6.283}, {0.316}},
{"[!#1;R2,R3;r{5-8}:1]@[N;r{5-6}:2]@;-[O;r{5-6}:3]@[!#1;R2,R3;r{5-8}:4]", {0.659, 0.123}, {0.671, 1.56}, {0.326, 0.443}},
{"[!#1;r{5-8}:1]@[N;r5:2]@;-[O;r5:3]@[!#1;r{5-8}:4]", {0.559, 0.063, 0.013, 0.185}, {0.698, 1.51, 3.142, 6.283}, {0.291, 0.371, 0.866, 0.453}},
{"[!#1;r{5-8}:1]@[N;r{5-6}:2]@;-[O;r{5-6}:3]@[!#1;r{5-8}:4]", {0.401, 0.126}, {0.938, 3.142}, {0.619, 0.328}},
{"[!#1;r{5-8}:1]@[N;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]", {0.493}, {1.836}, {0.545}},
{"[!#1;r{5-8}:1]@[NX2;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]", {0.043, 0.582}, {1.774, 6.283}, {0.911, 0.391}},
{"[!#1;r{5-8}:1]@[N;r5:2]@;-[S;r5:3]@[!#1;r{5-8}:4]", {0.011, 0.696}, {3.142, 6.283}, {0.449, 0.361}},
{"[!#1;r{5-8}:1]@[N;r{5-6}:2]@;-[S;r{5-6}:3]@[!#1;r{5-8}:4]", {1.149, 0.066}, {0.944, 6.283}, {0.199, 0.723}},
{"[!#1;r{5-8}:1]@[N;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]", {0.258, 0.59}, {0.723, 1.497}, {0.314, 0.347}},
{"[!#1;r{5-8}:1]@[O;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]", {0.576}, {1.02}, {0.459}},
{"[!#1;r{5-8}:1]@[O;r{5-8}:2]@;-[S;r{5-8}:3]@;=,:[!#1;r{5-8}:4]", {0.94}, {6.283}, {0.301}},
{"[!#1;r{5-8}:1]@[O;r5:2]@;-[S;r5:3]@[!#1;r{5-8}:4]", {0.428}, {6.283}, {0.63}},
{"[!#1;r{5-8}:1]@[O;r{5-6}:2]@;-[S;r{5-6}:3]@[!#1;r{5-8}:4]", {1.175}, {0.998}, {0.216}},
{"[!#1;r{5-8}:1]@[O;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]", {0.529}, {1.093}, {0.521}},
{"[!#1;r{5-8}:1]@[S;r5:2]@;-[S;r5:3]@[!#1;r{5-8}:4]", {0.307, 0.999}, {0.7, 6.283}, {0.335, 0.181}},
{"[!#1;r{5-8}:1]@[S;r{5-6}:2]@;-[S;r{5-6}:3]@[!#1;r{5-8}:4]", {0.965}, {1.096}, {0.278}},
{"[!#1;r{5-8}:1]@[S;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]", {0.885}, {1.593}, {0.313}},
{"[!#1;r{5-8}:1]@[S;r{5-6}:2]@;-[a;r{5-6}:3]@[!#1;r{5-8}:4]", {0.368, 0.35}, {0.466, 3.142}, {0.412, 0.39}},
{"[!#1;r{5-8}:1]@[S;r{5-8}:2]@;-[a;r{5-8}:3]@[!#1;r{5-8}:4]", {0.844}, {1.326}, {0.336}},
{"[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[C^2,c;r{5-8}:3]@[!#1;r{5-8}:4]", {0.279, 0.674}, {3.142, 6.283}, {0.239, 0.229}},
{"[!#1;r{5-8}:1]@[P;r5:2]@;-[CX4;r5:3]@[!#1;r{5-8}:4]", {0.048, 0.05, 0.387}, {1.815, 2.7, 6.283}, {0.346, 0.257, 0.674}},
{"[!#1;r{5-8}:1]@[P;r{5-6}:2]@;-[CX4;r{5-6}:3]@[!#1;r{5-8}:4]", {0.994, 0.019}, {0.912, 3.142}, {0.251, 0.607}},
{"[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[C;r{5-8}:3]@[!#1;r{5-8}:4]", {0.314, 0.408}, {0.765, 1.685}, {0.489, 0.322}},
{"[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[NX2;r{5-8}:3]@[!#1;r{5-8}:4]", {0.077, 0.682}, {2.197, 6.283}, {0.27, 0.338}},
{"[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]", {0.067, 0.068, 0.349}, {1.557, 2.876, 6.283}, {0.698, 0.28, 0.604}},
{"[!#1;r{5-8}:1]@;=[P;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]", {0.393, 0.28, 0.516, 0.01}, {1.158, 2.047, 2.834, 3.142}, {0.229, 0.268, 0.202, 0.1}},
{"[!#1;r{5-8}:1]@[P;r5:2]@;-[O;r5:3]@[!#1;r{5-8}:4]", {0.139, 0.068, 0.444}, {1.628, 3.142, 6.283}, {0.642, 0.312, 0.38}},
{"[!#1;r{5-8}:1]@[P;r{5-6}:2]@;-[O;r{5-6}:3]@[!#1;r{5-8}:4]", {1.071, 0.025}, {0.753, 2.854}, {0.235, 0.229}},
{"[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]", {0.36, 0.293, 0.01}, {0.856, 1.724, 3.142}, {0.52, 0.298, 0.618}},
{"[!#1;r{5-8}:1]@[P;r5:2]@;-[S,P;r5:3]@[!#1;r{5-8}:4]", {0.035, 0.413}, {1.883, 6.283}, {0.764, 0.615}},
{"[!#1;r{5-8}:1]@[P;r{5-6}:2]@;-[S,P;r{5-8}:3]@[!#1;r{5-8}:4]", {0.39, 0.606}, {0.82, 1.466}, {0.497, 0.142}},
{"[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[S,P;r{5-8}:3]@[!#1;r{5-8}:4]", {0.45}, {1.758}, {0.504}},
{"[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[a;r{5-8}:3]@[!#1;r{5-8}:4]", {0.124, 0.284}, {3.142, 6.283}, {0.59, 0.772}},
{"[!#1;r{5-8}:1]@;~[A;r{5-8}:2]@;-[A,a;r{5-8}:3]@;~[!#1;r{5-8}:4]", {0.03, 0.096, 0.863}, {2.131, 3.142, 6.283}, {0.864, 0.198, 0.239}}
};
}