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199 lines
8.9 KiB
199 lines
8.9 KiB
function generateMolecule2() { |
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var moleculeName = "CHEMDOOD" + String(Math.floor(Math.random() * 1000000000000)).padStart(11, '0'); |
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var atoms = []; |
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var bonds = []; |
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var periodicTable = [ |
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{ symbol: "H", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "He", minBonds: 0, maxBonds: 0 }, |
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{ symbol: "Li", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "Be", minBonds: 2, maxBonds: 2 }, |
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{ symbol: "B", minBonds: 3, maxBonds: 3 }, |
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{ symbol: "C", minBonds: 4, maxBonds: 4 }, |
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{ symbol: "N", minBonds: 3, maxBonds: 5 }, |
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{ symbol: "O", minBonds: 2, maxBonds: 2 }, |
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{ symbol: "F", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "Ne", minBonds: 0, maxBonds: 0 }, |
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{ symbol: "Na", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "Mg", minBonds: 2, maxBonds: 2 }, |
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{ symbol: "Al", minBonds: 3, maxBonds: 3 }, |
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{ symbol: "Si", minBonds: 4, maxBonds: 4 }, |
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{ symbol: "P", minBonds: 3, maxBonds: 5 }, |
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{ symbol: "S", minBonds: 2, maxBonds: 6 }, |
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{ symbol: "Cl", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "Ar", minBonds: 0, maxBonds: 0 }, |
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{ symbol: "K", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "Ca", minBonds: 2, maxBonds: 2 }, |
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{ symbol: "Sc", minBonds: 1, maxBonds: 3 }, |
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{ symbol: "Ti", minBonds: 1, maxBonds: 4 }, |
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{ symbol: "V", minBonds: 1, maxBonds: 5 }, |
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{ symbol: "Cr", minBonds: 1, maxBonds: 6 }, |
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{ symbol: "Mn", minBonds: 1, maxBonds: 7 }, |
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{ symbol: "Fe", minBonds: 1, maxBonds: 8 }, |
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{ symbol: "Co", minBonds: 1, maxBonds: 9 }, |
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{ symbol: "Ni", minBonds: 1, maxBonds: 10 }, |
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{ symbol: "Cu", minBonds: 1, maxBonds: 11 }, |
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{ symbol: "Zn", minBonds: 2, maxBonds: 12 }, |
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{ symbol: "Ga", minBonds: 3, maxBonds: 13 }, |
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{ symbol: "Ge", minBonds: 4, maxBonds: 14 }, |
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{ symbol: "As", minBonds: 3, maxBonds: 15 }, |
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{ symbol: "Se", minBonds: 2, maxBonds: 16 }, |
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{ symbol: "Br", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "Kr", minBonds: 0, maxBonds: 0 }, |
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{ symbol: "Rb", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "Sr", minBonds: 2, maxBonds: 2 }, |
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{ symbol: "Y", minBonds: 1, maxBonds: 3 }, |
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{ symbol: "Zr", minBonds: 1, maxBonds: 4 }, |
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{ symbol: "Nb", minBonds: 1, maxBonds: 5 }, |
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{ symbol: "Mo", minBonds: 1, maxBonds: 6 }, |
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{ symbol: "Tc", minBonds: 1, maxBonds: 7 }, |
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{ symbol: "Ru", minBonds: 1, maxBonds: 8 }, |
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{ symbol: "Rh", minBonds: 1, maxBonds: 9 }, |
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{ symbol: "Pd", minBonds: 1, maxBonds: 10 }, |
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{ symbol: "Ag", minBonds: 1, maxBonds: 11 }, |
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{ symbol: "Cd", minBonds: 2, maxBonds: 12 }, |
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{ symbol: "In", minBonds: 3, maxBonds: 13 }, |
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{ symbol: "Sn", minBonds: 4, maxBonds: 14 }, |
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{ symbol: "Sb", minBonds: 3, maxBonds: 15 }, |
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{ symbol: "Te", minBonds: 2, maxBonds: 16 }, |
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{ symbol: "I", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "Xe", minBonds: 0, maxBonds: 0 }, |
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{ symbol: "Cs", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "Ba", minBonds: 2, maxBonds: 2 }, |
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{ symbol: "La", minBonds: 1, maxBonds: 3 }, |
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{ symbol: "Ce", minBonds: 1, maxBonds: 4 }, |
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{ symbol: "Pr", minBonds: 1, maxBonds: 5 }, |
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{ symbol: "Nd", minBonds: 1, maxBonds: 6 }, |
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{ symbol: "Pm", minBonds: 1, maxBonds: 7 }, |
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{ symbol: "Sm", minBonds: 1, maxBonds: 8 }, |
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{ symbol: "Eu", minBonds: 1, maxBonds: 9 }, |
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{ symbol: "Gd", minBonds: 1, maxBonds: 10 }, |
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{ symbol: "Tb", minBonds: 1, maxBonds: 11 }, |
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{ symbol: "Dy", minBonds: 1, maxBonds: 12 }, |
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{ symbol: "Ho", minBonds: 1, maxBonds: 13 }, |
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{ symbol: "Er", minBonds: 1, maxBonds: 14 }, |
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{ symbol: "Tm", minBonds: 1, maxBonds: 15 }, |
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{ symbol: "Yb", minBonds: 1, maxBonds: 16 }, |
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{ symbol: "Hf", minBonds: 1, maxBonds: 4 }, |
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{ symbol: "Ta", minBonds: 1, maxBonds: 5 }, |
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{ symbol: "W", minBonds: 1, maxBonds: 6 }, |
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{ symbol: "Re", minBonds: 1, maxBonds: 7 }, |
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{ symbol: "Os", minBonds: 1, maxBonds: 8 }, |
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{ symbol: "Ir", minBonds: 1, maxBonds: 9 }, |
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{ symbol: "Pt", minBonds: 1, maxBonds: 10 }, |
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{ symbol: "Au", minBonds: 1, maxBonds: 11 }, |
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{ symbol: "Hg", minBonds: 1, maxBonds: 12 }, |
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{ symbol: "Tl", minBonds: 1, maxBonds: 13 }, |
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{ symbol: "Pb", minBonds: 2, maxBonds: 14 }, |
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{ symbol: "Bi", minBonds: 3, maxBonds: 15 }, |
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{ symbol: "Po", minBonds: 2, maxBonds: 16 }, |
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{ symbol: "At", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "Rn", minBonds: 0, maxBonds: 0 }, |
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{ symbol: "Fr", minBonds: 1, maxBonds: 1 }, |
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{ symbol: "Ra", minBonds: 2, maxBonds: 2 }, |
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{ symbol: "Ac", minBonds: 1, maxBonds: 3 }, |
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{ symbol: "Th", minBonds: 1, maxBonds: 4 }, |
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{ symbol: "Pa", minBonds: 1, maxBonds: 5 }, |
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{ symbol: "U", minBonds: 1, maxBonds: 6 }, |
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{ symbol: "Np", minBonds: 1, maxBonds: 7 }, |
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{ symbol: "Pu", minBonds: 1, maxBonds: 8 }, |
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{ symbol: "Am", minBonds: 1, maxBonds: 9 }, |
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{ symbol: "Cm", minBonds: 1, maxBonds: 10 }, |
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{ symbol: "Bk", minBonds: 1, maxBonds: 11 }, |
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{ symbol: "Cf", minBonds: 1, maxBonds: 12 }, |
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{ symbol: "Es", minBonds: 1, maxBonds: 13 }, |
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{ symbol: "Fm", minBonds: 1, maxBonds: 14 }, |
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{ symbol: "Md", minBonds: 1, maxBonds: 15 }, |
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{ symbol: "No", minBonds: 1, maxBonds: 16 }, |
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{ symbol: "Lr", minBonds: 1, maxBonds: 17 }, |
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{ symbol: "Rf", minBonds: 1, maxBonds: 4 }, |
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{ symbol: "Db", minBonds: 1, maxBonds: 5 }, |
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{ symbol: "Sg", minBonds: 1, maxBonds: 6 }, |
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{ symbol: "Bh", minBonds: 1, maxBonds: 7 }, |
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{ symbol: "Hs", minBonds: 1, maxBonds: 8 }, |
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{ symbol: "Mt", minBonds: 1, maxBonds: 9 }, |
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{ symbol: "Ds", minBonds: 1, maxBonds: 10 }, |
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{ symbol: "Rg", minBonds: 1, maxBonds: 11 }, |
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{ symbol: "Cn", minBonds: 2, maxBonds: 12 }, |
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{ symbol: "Nh", minBonds: 3, maxBonds: 13 }, |
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{ symbol: "Fl", minBonds: 2, maxBonds: 14 }, |
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{ symbol: "Mc", minBonds: 1, maxBonds: 15 }, |
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{ symbol: "Lv", minBonds: 2, maxBonds: 16 }, |
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{ symbol: "Ts", minBonds: 1, maxBonds: 17 }, |
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{ symbol: "Og", minBonds: 0, maxBonds: 18 } |
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]; |
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for (var i = 0; i < 14; i++) { |
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var x = Math.round(Math.random() * 4 - 2, 4); |
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var y = Math.round(Math.random() * 4 - 2, 4); |
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var z = Math.round(Math.random() * 4 - 2, 4); |
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// Randomly select an element from the periodic table |
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var element = periodicTable[Math.floor(Math.random() * periodicTable.length)]; |
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var atomType = element.symbol; |
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atoms.push([x, y, z, atomType]); |
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} |
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for (var i = 1; i <= 14; i++) { |
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var numBonds = Math.floor(Math.random() * 4); |
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var connectedAtoms = []; |
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while (connectedAtoms.length < numBonds) { |
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var atom = Math.floor(Math.random() * 14 + 1); |
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if (connectedAtoms.indexOf(atom) === -1 && atom !== i) { |
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connectedAtoms.push(atom); |
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var bondType = Math.random() < 0.5 ? 1 : 2; |
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var bond = [i, atom, bondType]; |
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if (!bonds.find(function(existingBond) { |
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return existingBond[0] === bond[0] && existingBond[1] === bond[1] && existingBond[2] === bond[2]; |
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})) { |
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bonds.push(bond); |
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} |
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} |
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} |
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} |
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var molecule = "Molecule Name\n " + moleculeName + " 0 0.00000 0.00000 0\n[Insert Comment Here]\n 14 15 0 0 0 0 0 0 0 0 1 V2000\n"; |
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for (var i = 0; i < atoms.length; i++) { |
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var atom = atoms[i]; |
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var x = atom[0]; |
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var y = atom[1]; |
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var z = atom[2]; |
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var atomType = atom[3]; |
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molecule += " " + x.toFixed(4) + " " + y.toFixed(4) + " " + z.toFixed(4) + " " + atomType + " 0 0 0 1 0 0 0 0 0 0 0 0\n"; |
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} |
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for (var i = 0; i < bonds.length; i++) { |
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var bond = bonds[i]; |
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var atom1 = bond[0]; |
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var atom2 = bond[1]; |
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var bondType = bond[2]; |
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molecule += " " + atom1 + " " + atom2 + " " + bondType + " 0 0 0 0\n"; |
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} |
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molecule += "M END\n> <DATE>\n07-08-2009\n"; |
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// Exibir o resultado no campo de texto |
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var outputTextarea = document.getElementById("outputTextarea2"); |
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outputTextarea.value = molecule; |
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} |
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function saveMolecule2() { |
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var moleculeText = document.getElementById("outputTextarea2").value; |
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var blob = new Blob([moleculeText], { type: 'text/plain' }); |
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var url = URL.createObjectURL(blob); |
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var link = document.createElement('a'); |
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link.href = url; |
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link.download = 'molecule.mol'; |
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document.body.appendChild(link); |
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link.click(); |
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document.body.removeChild(link); |
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} |
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function copymolecule2() { |
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var outputElement = document.getElementById("outputTextarea2"); |
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outputElement.select(); |
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document.execCommand("copy"); |
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}
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