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CoordgenTemplates.cpp
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4874 lines (4612 loc) · 177 KB
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///
// Find the templates for coordinate generation
//
// Autogenerated, do not edit.
//
// $SCHRODINGER/run mol_generator.py templates.mae
//
// generated using templates.mae version ad51e1ccece0b7b5f872.
//
#include "CoordgenTemplates.h"
#include <array>
#include "sketcherMinimizerMolecule.h"
#include "sketcherMinimizerAtom.h"
#include "sketcherMinimizerBond.h"
using std::array;
using std::tuple;
template <typename T>
void add_atoms(sketcherMinimizerMolecule* molecule, const T& atoms)
{
for (const auto& a: atoms) {
auto atom = molecule->addNewAtom();
atom->setAtomicNumber(std::get<0>(a));
atom->setCoordinates(sketcherMinimizerPointF(std::get<1>(a), std::get<2>(a)));
}
}
template <typename T>
void add_bonds(sketcherMinimizerMolecule* molecule, const T& bonds)
{
for (const auto& b: bonds) {
auto* from_atom = molecule->getAtoms().at(b[0]);
auto* to_atom = molecule->getAtoms().at(b[1]);
auto bond = molecule->addNewBond(from_atom, to_atom);
bond->setBondOrder(b[2]);
}
}
namespace schrodinger {
std::vector<sketcherMinimizerMolecule*> coordgen_templates()
{
std::vector<sketcherMinimizerMolecule*> molecules(82);
size_t i = 0;
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 36> atoms = {{
tuple<int, float, float>(6, 5.4331f, -5.9998f),
tuple<int, float, float>(6, 4.1959f, -5.2856f),
tuple<int, float, float>(6, 4.1959f, -3.857f),
tuple<int, float, float>(6, 5.4331f, -3.1427f),
tuple<int, float, float>(6, 6.6703f, -3.857f),
tuple<int, float, float>(6, 6.6703f, -5.2856f),
tuple<int, float, float>(6, 3.2084f, -6.993f),
tuple<int, float, float>(6, 1.9704f, -7.7058f),
tuple<int, float, float>(6, 1.9686f, -9.1343f),
tuple<int, float, float>(6, 3.205f, -9.8501f),
tuple<int, float, float>(6, 4.443f, -9.1373f),
tuple<int, float, float>(6, 4.4447f, -7.7087f),
tuple<int, float, float>(6, -0.0072f, -7.7056f),
tuple<int, float, float>(6, -1.2451f, -6.9926f),
tuple<int, float, float>(6, -2.4815f, -7.7081f),
tuple<int, float, float>(6, -2.48f, -9.1367f),
tuple<int, float, float>(6, -1.2421f, -9.8497f),
tuple<int, float, float>(6, -0.0057f, -9.1341f),
tuple<int, float, float>(6, -3.4698f, -5.9991f),
tuple<int, float, float>(6, -2.2326f, -5.2849f),
tuple<int, float, float>(6, -2.2325f, -3.8563f),
tuple<int, float, float>(6, -3.4697f, -3.142f),
tuple<int, float, float>(6, -4.7069f, -3.8562f),
tuple<int, float, float>(6, -4.7069f, -5.2848f),
tuple<int, float, float>(6, -2.4796f, -0.0045f),
tuple<int, float, float>(6, -2.4813f, -1.4331f),
tuple<int, float, float>(6, -1.2449f, -2.1488f),
tuple<int, float, float>(6, -0.0069f, -1.436f),
tuple<int, float, float>(6, -0.0052f, -0.0074f),
tuple<int, float, float>(6, -1.2416f, 0.7083f),
tuple<int, float, float>(6, 3.2084f, -2.1492f),
tuple<int, float, float>(6, 1.9705f, -1.4362f),
tuple<int, float, float>(6, 1.9691f, -0.0076f),
tuple<int, float, float>(6, 3.2055f, 0.7079f),
tuple<int, float, float>(6, 4.4434f, -0.0051f),
tuple<int, float, float>(6, 4.4449f, -1.4337f)
}};
std::array<std::array<int, 3>, 42> bonds = {{
{ 0, 1, 1 },
{ 0, 5, 2 },
{ 0, 11, 1 },
{ 1, 2, 2 },
{ 2, 3, 1 },
{ 3, 4, 2 },
{ 3, 35, 1 },
{ 4, 5, 1 },
{ 6, 7, 1 },
{ 6, 11, 2 },
{ 7, 8, 2 },
{ 8, 9, 1 },
{ 8, 17, 1 },
{ 9, 10, 2 },
{ 10, 11, 1 },
{ 12, 13, 1 },
{ 12, 17, 2 },
{ 13, 14, 2 },
{ 14, 15, 1 },
{ 14, 18, 1 },
{ 15, 16, 2 },
{ 16, 17, 1 },
{ 18, 19, 1 },
{ 18, 23, 2 },
{ 19, 20, 2 },
{ 20, 21, 1 },
{ 21, 22, 2 },
{ 21, 25, 1 },
{ 22, 23, 1 },
{ 24, 25, 1 },
{ 24, 29, 2 },
{ 25, 26, 2 },
{ 26, 27, 1 },
{ 27, 28, 2 },
{ 28, 29, 1 },
{ 28, 32, 1 },
{ 30, 31, 1 },
{ 30, 35, 2 },
{ 31, 32, 2 },
{ 32, 33, 1 },
{ 33, 34, 2 },
{ 34, 35, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 20> atoms = {{
tuple<int, float, float>(6, -6.1782f, 2.1898f),
tuple<int, float, float>(6, -6.7726f, 1.6177f),
tuple<int, float, float>(6, -6.5745f, 0.8169f),
tuple<int, float, float>(6, -5.7818f, 0.5881f),
tuple<int, float, float>(6, -5.1874f, 1.1601f),
tuple<int, float, float>(6, -5.3855f, 1.9609f),
tuple<int, float, float>(7, -6.2055f, 3.0143f),
tuple<int, float, float>(6, -5.4297f, 3.2951f),
tuple<int, float, float>(6, -4.791f, 2.533f),
tuple<int, float, float>(6, -3.8805f, 2.6283f),
tuple<int, float, float>(7, -4.2474f, 0.6956f),
tuple<int, float, float>(6, -3.8135f, -0.1347f),
tuple<int, float, float>(6, -2.6968f, -0.0689f),
tuple<int, float, float>(6, -3.1131f, 2.2969f),
tuple<int, float, float>(6, -2.8996f, 1.5f),
tuple<int, float, float>(6, -2.1027f, 1.2865f),
tuple<int, float, float>(6, -1.8892f, 0.4896f),
tuple<int, float, float>(6, -1.0923f, 0.2761f),
tuple<int, float, float>(6, -1.4004f, -0.5109f),
tuple<int, float, float>(6, 0.1037f, 0.5426f)
}};
std::array<std::array<int, 3>, 22> bonds = {{
{ 0, 1, 2 },
{ 0, 5, 1 },
{ 0, 6, 1 },
{ 1, 2, 1 },
{ 2, 3, 2 },
{ 3, 4, 1 },
{ 4, 5, 2 },
{ 4, 10, 1 },
{ 5, 8, 1 },
{ 6, 7, 1 },
{ 7, 8, 1 },
{ 8, 9, 1 },
{ 9, 13, 2 },
{ 10, 11, 1 },
{ 11, 12, 1 },
{ 12, 18, 1 },
{ 13, 14, 1 },
{ 14, 15, 2 },
{ 15, 16, 1 },
{ 16, 17, 2 },
{ 17, 19, 1 },
{ 18, 19, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 23> atoms = {{
tuple<int, float, float>(6, -0.5614f, 2.2242f),
tuple<int, float, float>(6, -0.5614f, 1.3992f),
tuple<int, float, float>(6, 0.153f, 0.9867f),
tuple<int, float, float>(6, 0.8675f, 1.3992f),
tuple<int, float, float>(6, 0.8675f, 2.2242f),
tuple<int, float, float>(6, 0.153f, 2.6367f),
tuple<int, float, float>(6, 0.153f, 3.4617f),
tuple<int, float, float>(6, 0.8675f, 3.8742f),
tuple<int, float, float>(6, 1.582f, 2.6367f),
tuple<int, float, float>(6, 1.582f, 3.4617f),
tuple<int, float, float>(6, 2.2964f, 3.8742f),
tuple<int, float, float>(6, 2.2964f, 4.6992f),
tuple<int, float, float>(6, 1.582f, 5.1117f),
tuple<int, float, float>(6, 0.8675f, 4.6992f),
tuple<int, float, float>(6, 0.153f, 5.1117f),
tuple<int, float, float>(6, -0.5614f, 4.6992f),
tuple<int, float, float>(6, -0.5614f, 3.8742f),
tuple<int, float, float>(6, -1.2759f, 3.4617f),
tuple<int, float, float>(6, -1.2759f, 2.6367f),
tuple<int, float, float>(6, -1.9904f, 3.8742f),
tuple<int, float, float>(6, -2.7049f, 3.4617f),
tuple<int, float, float>(6, -2.7049f, 2.6367f),
tuple<int, float, float>(6, -1.9904f, 2.2242f)
}};
std::array<std::array<int, 3>, 25> bonds = {{
{ 0, 1, 1 },
{ 0, 18, 1 },
{ 1, 2, 1 },
{ 2, 3, 1 },
{ 3, 4, 1 },
{ 4, 5, 1 },
{ 4, 8, 1 },
{ 5, 6, 1 },
{ 6, 7, 1 },
{ 7, 9, 1 },
{ 8, 9, 1 },
{ 9, 10, 1 },
{ 10, 11, 1 },
{ 11, 12, 1 },
{ 12, 13, 1 },
{ 13, 14, 1 },
{ 14, 15, 1 },
{ 15, 16, 1 },
{ 16, 17, 1 },
{ 17, 18, 1 },
{ 17, 19, 1 },
{ 18, 22, 1 },
{ 19, 20, 1 },
{ 20, 21, 1 },
{ 21, 22, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 25> atoms = {{
tuple<int, float, float>(6, -1.6638f, -1.7467f),
tuple<int, float, float>(6, -1.6638f, -2.5717f),
tuple<int, float, float>(6, -0.8388f, -2.5717f),
tuple<int, float, float>(6, -0.4263f, -3.2862f),
tuple<int, float, float>(6, 0.3987f, -3.2862f),
tuple<int, float, float>(6, 0.769f, -4.0234f),
tuple<int, float, float>(6, 1.592f, -4.0809f),
tuple<int, float, float>(6, 2.0613f, -3.4024f),
tuple<int, float, float>(6, 0.8112f, -2.5717f),
tuple<int, float, float>(6, 1.7171f, -2.6526f),
tuple<int, float, float>(6, 2.1296f, -1.9381f),
tuple<int, float, float>(6, 1.7171f, -1.2237f),
tuple<int, float, float>(6, 0.8921f, -1.2237f),
tuple<int, float, float>(6, 0.4796f, -0.5092f),
tuple<int, float, float>(6, -0.2349f, -0.0967f),
tuple<int, float, float>(6, -0.2349f, 0.7283f),
tuple<int, float, float>(6, -0.9494f, 1.1408f),
tuple<int, float, float>(6, -1.6638f, 0.7283f),
tuple<int, float, float>(6, -1.6638f, -0.0967f),
tuple<int, float, float>(6, -2.3783f, -0.5092f),
tuple<int, float, float>(6, -2.3783f, -1.3342f),
tuple<int, float, float>(6, -3.0928f, -0.0967f),
tuple<int, float, float>(6, -3.8072f, -0.5092f),
tuple<int, float, float>(6, -3.8072f, -1.3342f),
tuple<int, float, float>(6, -3.0928f, -1.7467f)
}};
std::array<std::array<int, 3>, 27> bonds = {{
{ 0, 1, 1 },
{ 0, 20, 1 },
{ 1, 2, 1 },
{ 2, 3, 1 },
{ 3, 4, 1 },
{ 4, 5, 1 },
{ 4, 8, 1 },
{ 5, 6, 1 },
{ 6, 7, 1 },
{ 7, 9, 1 },
{ 8, 9, 1 },
{ 9, 10, 1 },
{ 10, 11, 1 },
{ 11, 12, 1 },
{ 12, 13, 1 },
{ 13, 14, 1 },
{ 14, 15, 1 },
{ 15, 16, 1 },
{ 16, 17, 1 },
{ 17, 18, 1 },
{ 18, 19, 1 },
{ 19, 20, 1 },
{ 19, 21, 1 },
{ 20, 24, 1 },
{ 21, 22, 1 },
{ 22, 23, 1 },
{ 23, 24, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 27> atoms = {{
tuple<int, float, float>(6, 0.0716f, -7.5625f),
tuple<int, float, float>(6, 0.0716f, -8.3875f),
tuple<int, float, float>(6, 0.7861f, -8.8f),
tuple<int, float, float>(6, 1.5005f, -8.3875f),
tuple<int, float, float>(6, 2.215f, -8.8f),
tuple<int, float, float>(6, 2.215f, -9.625f),
tuple<int, float, float>(6, 2.9295f, -10.0375f),
tuple<int, float, float>(6, 3.6439f, -9.625f),
tuple<int, float, float>(6, 2.9295f, -8.3875f),
tuple<int, float, float>(6, 3.6439f, -8.8f),
tuple<int, float, float>(6, 4.3584f, -8.3875f),
tuple<int, float, float>(6, 4.3584f, -7.5625f),
tuple<int, float, float>(6, 3.6439f, -7.15f),
tuple<int, float, float>(6, 3.6439f, -6.325f),
tuple<int, float, float>(6, 2.9295f, -5.9125f),
tuple<int, float, float>(6, 2.9295f, -5.0875f),
tuple<int, float, float>(6, 2.215f, -4.675f),
tuple<int, float, float>(6, 1.5005f, -5.0875f),
tuple<int, float, float>(6, 1.5005f, -5.9125f),
tuple<int, float, float>(6, 0.7861f, -6.325f),
tuple<int, float, float>(6, 0.0716f, -5.9125f),
tuple<int, float, float>(6, -0.6429f, -6.325f),
tuple<int, float, float>(6, -0.6429f, -7.15f),
tuple<int, float, float>(6, -1.3574f, -5.9125f),
tuple<int, float, float>(6, -2.0718f, -6.325f),
tuple<int, float, float>(6, -2.0718f, -7.15f),
tuple<int, float, float>(6, -1.3574f, -7.5625f)
}};
std::array<std::array<int, 3>, 29> bonds = {{
{ 0, 1, 1 },
{ 0, 22, 1 },
{ 1, 2, 1 },
{ 2, 3, 1 },
{ 3, 4, 1 },
{ 4, 5, 1 },
{ 4, 8, 1 },
{ 5, 6, 1 },
{ 6, 7, 1 },
{ 7, 9, 1 },
{ 8, 9, 1 },
{ 9, 10, 1 },
{ 10, 11, 1 },
{ 11, 12, 1 },
{ 12, 13, 1 },
{ 13, 14, 1 },
{ 14, 15, 1 },
{ 15, 16, 1 },
{ 16, 17, 1 },
{ 17, 18, 2 },
{ 18, 19, 1 },
{ 19, 20, 1 },
{ 20, 21, 1 },
{ 21, 22, 1 },
{ 21, 23, 1 },
{ 22, 26, 1 },
{ 23, 24, 1 },
{ 24, 25, 1 },
{ 25, 26, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 24> atoms = {{
tuple<int, float, float>(6, -2.1593f, 7.9068f),
tuple<int, float, float>(6, -1.7468f, 7.1923f),
tuple<int, float, float>(6, -0.9218f, 7.1923f),
tuple<int, float, float>(6, -0.5093f, 6.4778f),
tuple<int, float, float>(6, 0.3157f, 6.4778f),
tuple<int, float, float>(6, 0.7282f, 5.7633f),
tuple<int, float, float>(6, 1.5532f, 5.7633f),
tuple<int, float, float>(6, 1.9657f, 6.4778f),
tuple<int, float, float>(6, 0.7282f, 7.1923f),
tuple<int, float, float>(6, 1.5532f, 7.1923f),
tuple<int, float, float>(6, 1.9657f, 7.9068f),
tuple<int, float, float>(6, 1.5532f, 8.6086f),
tuple<int, float, float>(6, 0.7282f, 8.6086f),
tuple<int, float, float>(6, 0.3157f, 9.3231f),
tuple<int, float, float>(6, -0.5093f, 9.3231f),
tuple<int, float, float>(6, -0.9218f, 10.0375f),
tuple<int, float, float>(6, -1.7468f, 10.0375f),
tuple<int, float, float>(6, -2.1593f, 9.3231f),
tuple<int, float, float>(6, -2.9295f, 9.0274f),
tuple<int, float, float>(6, -2.9295f, 8.2024f),
tuple<int, float, float>(6, -3.6439f, 9.4399f),
tuple<int, float, float>(6, -4.3584f, 9.0274f),
tuple<int, float, float>(6, -4.3584f, 8.2024f),
tuple<int, float, float>(6, -3.6439f, 7.7899f)
}};
std::array<std::array<int, 3>, 26> bonds = {{
{ 0, 1, 1 },
{ 0, 19, 1 },
{ 1, 2, 1 },
{ 2, 3, 1 },
{ 3, 4, 1 },
{ 4, 5, 1 },
{ 4, 8, 1 },
{ 5, 6, 1 },
{ 6, 7, 1 },
{ 7, 9, 1 },
{ 8, 9, 1 },
{ 9, 10, 1 },
{ 10, 11, 1 },
{ 11, 12, 1 },
{ 12, 13, 1 },
{ 13, 14, 1 },
{ 14, 15, 1 },
{ 15, 16, 1 },
{ 16, 17, 1 },
{ 17, 18, 1 },
{ 18, 19, 1 },
{ 18, 20, 1 },
{ 19, 23, 1 },
{ 20, 21, 1 },
{ 21, 22, 1 },
{ 22, 23, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 27> atoms = {{
tuple<int, float, float>(6, -0.7145f, 1.0312f),
tuple<int, float, float>(6, -0.7145f, 0.2062f),
tuple<int, float, float>(6, -1.4289f, -0.2063f),
tuple<int, float, float>(6, -1.4289f, -1.0313f),
tuple<int, float, float>(6, -0.7145f, -1.4438f),
tuple<int, float, float>(6, -0.7145f, -2.2688f),
tuple<int, float, float>(6, -0.0f, -2.6812f),
tuple<int, float, float>(6, 0.7145f, -2.2688f),
tuple<int, float, float>(6, 0.0f, -1.0313f),
tuple<int, float, float>(6, 0.7145f, -1.4438f),
tuple<int, float, float>(6, 1.4289f, -1.0313f),
tuple<int, float, float>(6, 2.1434f, -1.4438f),
tuple<int, float, float>(6, 2.8579f, -1.0313f),
tuple<int, float, float>(6, 2.8579f, -0.2063f),
tuple<int, float, float>(6, 2.1434f, 0.2062f),
tuple<int, float, float>(6, 2.1434f, 1.0312f),
tuple<int, float, float>(6, 1.4289f, 1.4437f),
tuple<int, float, float>(6, 1.4289f, 2.2687f),
tuple<int, float, float>(6, 0.7145f, 2.6812f),
tuple<int, float, float>(6, 0.0f, 2.2687f),
tuple<int, float, float>(6, -0.7145f, 2.6812f),
tuple<int, float, float>(6, -1.4289f, 2.2687f),
tuple<int, float, float>(6, -1.4289f, 1.4437f),
tuple<int, float, float>(6, -2.1434f, 2.6812f),
tuple<int, float, float>(6, -2.8579f, 2.2687f),
tuple<int, float, float>(6, -2.8579f, 1.4437f),
tuple<int, float, float>(6, -2.1434f, 1.0312f)
}};
std::array<std::array<int, 3>, 29> bonds = {{
{ 0, 1, 1 },
{ 0, 22, 1 },
{ 1, 2, 1 },
{ 2, 3, 1 },
{ 3, 4, 1 },
{ 4, 5, 1 },
{ 4, 8, 1 },
{ 5, 6, 1 },
{ 6, 7, 1 },
{ 7, 9, 1 },
{ 8, 9, 1 },
{ 9, 10, 1 },
{ 10, 11, 1 },
{ 11, 12, 1 },
{ 12, 13, 1 },
{ 13, 14, 1 },
{ 14, 15, 1 },
{ 15, 16, 1 },
{ 16, 17, 1 },
{ 17, 18, 1 },
{ 18, 19, 1 },
{ 19, 20, 1 },
{ 20, 21, 1 },
{ 21, 22, 1 },
{ 21, 23, 1 },
{ 22, 26, 1 },
{ 23, 24, 1 },
{ 24, 25, 1 },
{ 25, 26, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 26> atoms = {{
tuple<int, float, float>(6, -1.4289f, -0.5914f),
tuple<int, float, float>(6, -0.7144f, -0.1789f),
tuple<int, float, float>(6, -0.0f, -0.5914f),
tuple<int, float, float>(6, 0.7144f, -0.1789f),
tuple<int, float, float>(6, 1.4289f, -0.5914f),
tuple<int, float, float>(6, 1.4289f, -1.4164f),
tuple<int, float, float>(6, 2.1433f, -1.8288f),
tuple<int, float, float>(6, 2.8578f, -1.4164f),
tuple<int, float, float>(6, 2.1433f, -0.1789f),
tuple<int, float, float>(6, 2.8578f, -0.5914f),
tuple<int, float, float>(6, 3.5723f, -0.1789f),
tuple<int, float, float>(6, 3.5723f, 0.6461f),
tuple<int, float, float>(6, 2.8452f, 1.0586f),
tuple<int, float, float>(6, 2.5495f, 1.8288f),
tuple<int, float, float>(6, 1.7245f, 1.8288f),
tuple<int, float, float>(6, 1.4289f, 1.0586f),
tuple<int, float, float>(6, 0.7144f, 0.6461f),
tuple<int, float, float>(6, -0.0f, 1.0586f),
tuple<int, float, float>(6, -0.7144f, 0.6461f),
tuple<int, float, float>(6, -1.4289f, 1.0586f),
tuple<int, float, float>(6, -2.1434f, 0.6461f),
tuple<int, float, float>(6, -2.1434f, -0.1789f),
tuple<int, float, float>(6, -2.8578f, 1.0586f),
tuple<int, float, float>(6, -3.5723f, 0.6461f),
tuple<int, float, float>(6, -3.5723f, -0.1789f),
tuple<int, float, float>(6, -2.8578f, -0.5914f)
}};
std::array<std::array<int, 3>, 28> bonds = {{
{ 0, 1, 1 },
{ 0, 21, 1 },
{ 1, 2, 1 },
{ 2, 3, 1 },
{ 3, 4, 1 },
{ 4, 5, 1 },
{ 4, 8, 1 },
{ 5, 6, 1 },
{ 6, 7, 1 },
{ 7, 9, 1 },
{ 8, 9, 1 },
{ 9, 10, 1 },
{ 10, 11, 1 },
{ 11, 12, 1 },
{ 12, 13, 1 },
{ 13, 14, 1 },
{ 14, 15, 1 },
{ 15, 16, 1 },
{ 16, 17, 1 },
{ 17, 18, 1 },
{ 18, 19, 1 },
{ 19, 20, 1 },
{ 20, 21, 1 },
{ 20, 22, 1 },
{ 21, 25, 1 },
{ 22, 23, 1 },
{ 23, 24, 1 },
{ 24, 25, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 34> atoms = {{
tuple<int, float, float>(6, -0.7496f, -1.3082f),
tuple<int, float, float>(6, -1.464f, -1.7207f),
tuple<int, float, float>(6, -2.1785f, -1.3082f),
tuple<int, float, float>(6, -2.1785f, -0.4832f),
tuple<int, float, float>(6, -2.893f, -0.0707f),
tuple<int, float, float>(6, -2.893f, 0.7543f),
tuple<int, float, float>(6, -2.1785f, 1.1668f),
tuple<int, float, float>(6, -1.464f, 0.7543f),
tuple<int, float, float>(8, -0.6482f, 0.8767f),
tuple<int, float, float>(6, -1.464f, -0.0707f),
tuple<int, float, float>(7, -0.7496f, -0.4832f),
tuple<int, float, float>(13, 0.5871f, 0.1009f),
tuple<int, float, float>(7, 0.7496f, 1.5504f),
tuple<int, float, float>(6, 1.464f, 1.9629f),
tuple<int, float, float>(6, 1.464f, 2.7879f),
tuple<int, float, float>(6, 0.7496f, 3.2004f),
tuple<int, float, float>(6, 0.0351f, 2.7879f),
tuple<int, float, float>(6, 0.0351f, 1.9629f),
tuple<int, float, float>(6, 2.1785f, 3.2004f),
tuple<int, float, float>(6, 2.893f, 2.7879f),
tuple<int, float, float>(6, 2.893f, 1.9629f),
tuple<int, float, float>(6, 2.1785f, 1.5504f),
tuple<int, float, float>(8, 1.8765f, 0.7827f),
tuple<int, float, float>(7, 0.5328f, -1.3568f),
tuple<int, float, float>(6, 1.1782f, -1.8707f),
tuple<int, float, float>(6, 1.9459f, -1.5687f),
tuple<int, float, float>(8, 1.7612f, -0.7646f),
tuple<int, float, float>(6, 2.5913f, -2.0826f),
tuple<int, float, float>(6, 2.4689f, -2.8985f),
tuple<int, float, float>(6, 1.7012f, -3.2004f),
tuple<int, float, float>(6, 1.0558f, -2.6865f),
tuple<int, float, float>(6, 0.2881f, -2.9885f),
tuple<int, float, float>(6, -0.3573f, -2.4746f),
tuple<int, float, float>(6, -0.235f, -1.6587f)
}};
std::array<std::array<int, 3>, 42> bonds = {{
{ 0, 1, 2 },
{ 0, 10, 1 },
{ 1, 2, 1 },
{ 2, 3, 2 },
{ 3, 4, 1 },
{ 3, 9, 1 },
{ 4, 5, 2 },
{ 5, 6, 1 },
{ 6, 7, 2 },
{ 7, 8, 1 },
{ 7, 9, 1 },
{ 8, 11, 1 },
{ 9, 10, 2 },
{ 10, 11, 1 },
{ 11, 12, 1 },
{ 11, 22, 1 },
{ 11, 23, 1 },
{ 11, 26, 1 },
{ 12, 13, 2 },
{ 12, 17, 1 },
{ 13, 14, 1 },
{ 13, 21, 1 },
{ 14, 15, 2 },
{ 14, 18, 1 },
{ 15, 16, 1 },
{ 16, 17, 2 },
{ 18, 19, 2 },
{ 19, 20, 1 },
{ 20, 21, 2 },
{ 21, 22, 1 },
{ 23, 24, 2 },
{ 23, 33, 1 },
{ 24, 25, 1 },
{ 24, 30, 1 },
{ 25, 26, 1 },
{ 25, 27, 2 },
{ 27, 28, 1 },
{ 28, 29, 2 },
{ 29, 30, 1 },
{ 30, 31, 2 },
{ 31, 32, 1 },
{ 32, 33, 2 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 22> atoms = {{
tuple<int, float, float>(6, 0.1593f, 3.0569f),
tuple<int, float, float>(6, 0.8597f, 2.621f),
tuple<int, float, float>(6, 0.8597f, 1.796f),
tuple<int, float, float>(6, -0.581f, 2.6926f),
tuple<int, float, float>(6, -0.6628f, 1.8717f),
tuple<int, float, float>(6, 0.0827f, 1.5185f),
tuple<int, float, float>(6, -1.3415f, 1.4026f),
tuple<int, float, float>(6, -1.2746f, 0.5804f),
tuple<int, float, float>(7, -1.8093f, -0.0488f),
tuple<int, float, float>(6, -1.5319f, -0.8258f),
tuple<int, float, float>(6, -0.7203f, -0.9739f),
tuple<int, float, float>(6, -0.2512f, -1.6526f),
tuple<int, float, float>(6, 0.5596f, -1.5001f),
tuple<int, float, float>(6, 1.097f, -2.126f),
tuple<int, float, float>(6, 0.8237f, -2.9044f),
tuple<int, float, float>(6, 0.0129f, -3.0569f),
tuple<int, float, float>(6, -0.5245f, -2.431f),
tuple<int, float, float>(6, 1.7757f, -1.6569f),
tuple<int, float, float>(6, 1.3801f, -0.933f),
tuple<int, float, float>(6, 1.8093f, -0.2284f),
tuple<int, float, float>(6, 1.3402f, 0.4503f),
tuple<int, float, float>(6, 1.4884f, 1.2619f)
}};
std::array<std::array<int, 3>, 24> bonds = {{
{ 0, 1, 2 },
{ 0, 3, 1 },
{ 1, 2, 1 },
{ 2, 5, 2 },
{ 2, 21, 1 },
{ 3, 4, 2 },
{ 4, 5, 1 },
{ 4, 6, 1 },
{ 6, 7, 1 },
{ 7, 8, 1 },
{ 8, 9, 1 },
{ 9, 10, 1 },
{ 10, 11, 1 },
{ 11, 12, 2 },
{ 11, 16, 1 },
{ 12, 13, 1 },
{ 13, 14, 2 },
{ 13, 17, 1 },
{ 14, 15, 1 },
{ 15, 16, 2 },
{ 17, 18, 1 },
{ 18, 19, 1 },
{ 19, 20, 1 },
{ 20, 21, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 22> atoms = {{
tuple<int, float, float>(6, 0.7145f, 1.65f),
tuple<int, float, float>(7, 0.7145f, 0.825f),
tuple<int, float, float>(6, 1.4289f, 0.4125f),
tuple<int, float, float>(6, 0.0f, 2.0625f),
tuple<int, float, float>(6, -0.7145f, 1.65f),
tuple<int, float, float>(6, -1.4289f, 2.0625f),
tuple<int, float, float>(6, -2.1434f, 1.65f),
tuple<int, float, float>(6, -2.1434f, 0.825f),
tuple<int, float, float>(6, -0.7145f, 0.825f),
tuple<int, float, float>(6, -1.4289f, 0.4125f),
tuple<int, float, float>(8, -1.4289f, -0.4125f),
tuple<int, float, float>(6, -2.1434f, -0.825f),
tuple<int, float, float>(6, -2.1434f, -1.65f),
tuple<int, float, float>(6, -1.4289f, -2.0625f),
tuple<int, float, float>(6, -0.7145f, -1.65f),
tuple<int, float, float>(7, 0.0f, -2.0625f),
tuple<int, float, float>(6, 0.7145f, -1.65f),
tuple<int, float, float>(6, 0.7145f, -0.825f),
tuple<int, float, float>(6, 1.4289f, -2.0625f),
tuple<int, float, float>(6, 2.1434f, -1.65f),
tuple<int, float, float>(6, 2.1434f, -0.825f),
tuple<int, float, float>(6, 1.4289f, -0.4125f)
}};
std::array<std::array<int, 3>, 24> bonds = {{
{ 0, 1, 1 },
{ 0, 3, 1 },
{ 1, 2, 1 },
{ 2, 21, 1 },
{ 3, 4, 1 },
{ 4, 5, 1 },
{ 4, 8, 1 },
{ 5, 6, 1 },
{ 6, 7, 1 },
{ 7, 9, 1 },
{ 8, 9, 1 },
{ 9, 10, 1 },
{ 10, 11, 1 },
{ 11, 12, 1 },
{ 12, 13, 1 },
{ 13, 14, 1 },
{ 14, 15, 1 },
{ 15, 16, 1 },
{ 16, 17, 1 },
{ 16, 18, 1 },
{ 17, 21, 1 },
{ 18, 19, 1 },
{ 19, 20, 1 },
{ 20, 21, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 19> atoms = {{
tuple<int, float, float>(6, -0.2062f, 1.7862f),
tuple<int, float, float>(6, 0.2063f, 1.0717f),
tuple<int, float, float>(7, 1.0313f, 1.0717f),
tuple<int, float, float>(6, -1.0312f, 1.7862f),
tuple<int, float, float>(6, -1.4437f, 1.0717f),
tuple<int, float, float>(6, -2.2687f, 1.0717f),
tuple<int, float, float>(6, -2.6812f, 0.3572f),
tuple<int, float, float>(6, -2.2687f, -0.3572f),
tuple<int, float, float>(6, -1.4437f, -0.3572f),
tuple<int, float, float>(6, -1.0312f, -1.0717f),
tuple<int, float, float>(7, -0.2062f, -1.0717f),
tuple<int, float, float>(6, 0.2063f, -1.7862f),
tuple<int, float, float>(6, 1.0313f, -1.7862f),
tuple<int, float, float>(6, 1.4438f, -1.0717f),
tuple<int, float, float>(6, 1.0313f, -0.3572f),
tuple<int, float, float>(6, 1.4438f, 0.3572f),
tuple<int, float, float>(6, 2.2688f, -1.0717f),
tuple<int, float, float>(6, 2.6812f, -0.3572f),
tuple<int, float, float>(6, 2.2688f, 0.3572f)
}};
std::array<std::array<int, 3>, 20> bonds = {{
{ 0, 1, 1 },
{ 0, 3, 1 },
{ 1, 2, 1 },
{ 2, 15, 1 },
{ 3, 4, 1 },
{ 4, 5, 1 },
{ 5, 6, 1 },
{ 6, 7, 1 },
{ 7, 8, 1 },
{ 8, 9, 1 },
{ 9, 10, 1 },
{ 10, 11, 1 },
{ 11, 12, 1 },
{ 12, 13, 1 },
{ 13, 14, 2 },
{ 13, 16, 1 },
{ 14, 15, 1 },
{ 15, 18, 2 },
{ 16, 17, 2 },
{ 17, 18, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 12> atoms = {{
tuple<int, float, float>(7, 2.2594f, -2.751f),
tuple<int, float, float>(7, 3.2304f, -1.7031f),
tuple<int, float, float>(7, 0.9479f, -2.3215f),
tuple<int, float, float>(6, 0.6005f, -1.1462f),
tuple<int, float, float>(6, -0.5154f, -2.8288f),
tuple<int, float, float>(6, -1.5255f, -1.8186f),
tuple<int, float, float>(6, 1.3803f, -0.3684f),
tuple<int, float, float>(6, 0.0f, 0.0f),
tuple<int, float, float>(6, -2.9054f, -2.1883f),
tuple<int, float, float>(6, -3.2752f, -3.5682f),
tuple<int, float, float>(6, -2.2651f, -4.5784f),
tuple<int, float, float>(6, -0.8852f, -4.2087f)
}};
std::array<std::array<int, 3>, 14> bonds = {{
{ 0, 1, 1 },
{ 0, 2, 1 },
{ 1, 3, 1 },
{ 2, 6, 1 },
{ 2, 4, 1 },
{ 3, 7, 1 },
{ 3, 5, 1 },
{ 4, 5, 1 },
{ 4, 11, 1 },
{ 5, 8, 1 },
{ 6, 7, 1 },
{ 8, 9, 1 },
{ 9, 10, 1 },
{ 10, 11, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 22> atoms = {{
tuple<int, float, float>(6, -17.6528f, -2.5809f),
tuple<int, float, float>(6, -16.8634f, -2.422f),
tuple<int, float, float>(6, -16.2566f, -0.9952f),
tuple<int, float, float>(6, -16.6642f, -0.3065f),
tuple<int, float, float>(6, -13.3058f, -3.061f),
tuple<int, float, float>(6, -13.37f, -1.8602f),
tuple<int, float, float>(6, -14.1606f, -1.6244f),
tuple<int, float, float>(6, -13.9248f, -0.8338f),
tuple<int, float, float>(6, -14.684f, -0.5109f),
tuple<int, float, float>(6, -13.7895f, -3.7293f),
tuple<int, float, float>(6, -14.5153f, -4.1216f),
tuple<int, float, float>(6, -15.3394f, -4.1601f),
tuple<int, float, float>(6, -16.0986f, -3.8372f),
tuple<int, float, float>(6, -16.6425f, -3.2169f),
tuple<int, float, float>(6, -16.3003f, -1.819f),
tuple<int, float, float>(6, -15.5081f, -0.5494f),
tuple<int, float, float>(6, -13.1342f, -1.0697f),
tuple<int, float, float>(6, -18.4792f, -2.3085f),
tuple<int, float, float>(6, -17.336f, 0.0706f),
tuple<int, float, float>(6, -18.9447f, -1.6662f),
tuple<int, float, float>(6, -18.8636f, -0.722f),
tuple<int, float, float>(6, -18.2199f, -0.0178f)
}};
std::array<std::array<int, 3>, 24> bonds = {{
{ 0, 1, 1 },
{ 0, 17, 1 },
{ 1, 13, 1 },
{ 1, 14, 1 },
{ 2, 3, 1 },
{ 2, 15, 1 },
{ 2, 14, 1 },
{ 3, 18, 1 },
{ 4, 9, 1 },
{ 4, 5, 1 },
{ 5, 6, 1 },
{ 5, 16, 1 },
{ 6, 7, 1 },
{ 7, 8, 1 },
{ 7, 16, 1 },
{ 8, 15, 1 },
{ 9, 10, 1 },
{ 10, 11, 1 },
{ 11, 12, 1 },
{ 12, 13, 1 },
{ 17, 19, 1 },
{ 18, 21, 1 },
{ 19, 20, 1 },
{ 20, 21, 1 }
}};
add_atoms(molecule, atoms);
add_bonds(molecule, bonds);
molecules[i] = molecule;
++i;
}
{
auto molecule = new sketcherMinimizerMolecule();
std::array<std::tuple<int, float, float>, 21> atoms = {{
tuple<int, float, float>(6, -18.3739f, -2.0722f),
tuple<int, float, float>(6, -17.6823f, -2.522f),
tuple<int, float, float>(6, -16.8634f, -2.422f),
tuple<int, float, float>(6, -16.2566f, -0.9952f),
tuple<int, float, float>(6, -16.7526f, -0.336f),
tuple<int, float, float>(6, -17.5564f, -0.1498f),
tuple<int, float, float>(6, -18.2917f, -0.5239f),
tuple<int, float, float>(6, -18.6146f, -1.2831f),
tuple<int, float, float>(6, -13.3058f, -3.061f),
tuple<int, float, float>(6, -13.37f, -1.8602f),
tuple<int, float, float>(6, -14.1606f, -1.6244f),
tuple<int, float, float>(6, -13.9248f, -0.8338f),
tuple<int, float, float>(6, -14.684f, -0.5109f),
tuple<int, float, float>(6, -13.7895f, -3.7293f),
tuple<int, float, float>(6, -14.5153f, -4.1216f),
tuple<int, float, float>(6, -15.3394f, -4.1601f),
tuple<int, float, float>(6, -16.0986f, -3.8372f),
tuple<int, float, float>(6, -16.6425f, -3.2169f),
tuple<int, float, float>(6, -16.3003f, -1.819f),
tuple<int, float, float>(6, -15.5081f, -0.5494f),
tuple<int, float, float>(6, -13.1342f, -1.0697f)
}};
std::array<std::array<int, 3>, 23> bonds = {{
{ 0, 1, 1 },
{ 0, 7, 1 },
{ 1, 2, 1 },
{ 2, 17, 1 },
{ 2, 18, 1 },
{ 3, 4, 1 },
{ 3, 19, 1 },
{ 3, 18, 1 },
{ 4, 5, 1 },
{ 5, 6, 1 },