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  1. 111
      js/dev/mol/molEnergycalc.js
  2. 81
      js/dev/mol/molFGen.js
  3. 199
      js/dev/mol/molGen.js
  4. 81
      js/dev/mol/molHGen.js
  5. 57
      js/dev/mol/smileGen.js

111
js/dev/mol/molEnergycalc.js
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var tabelaPeriodica = {
'H': {'energia': 4.5},
'He': {'energia': 24.6},
'Li': {'energia': 5.4},
'Be': {'energia': 9.3},
'B': {'energia': 8.3},
'C': {'energia': 7.5},
'N': {'energia': 10.0},
'O': {'energia': 12.0},
'F': {'energia': 15.0},
'Ne': {'energia': 21.6},
'Na': {'energia': 5.1},
'Mg': {'energia': 7.6},
'Al': {'energia': 5.9},
'Si': {'energia': 8.2},
'P': {'energia': 10.5},
'S': {'energia': 10.4},
'Cl': {'energia': 12.0},
'Ar': {'energia': 15.8},
'K': {'energia': 4.3},
'Ca': {'energia': 6.1},
'Sc': {'energia': 6.6},
'Ti': {'energia': 6.8},
'V':{'energia' :6.7 },
'Cr':{'energia' :6.8 },
'Mn':{'energia' :7.4 },
'Fe':{'energia' :7.9 },
'Co':{'energia' :7.7 },
'Ni':{'energia' :7.6 },
'Cu':{'energia' :7.7 },
'Zn':{'energia' :9.4 },
'Ga':{'energia' :5.9 },
'Ge':{'energia' :7.9 },
'As':{'energia' :9.8 },
'Se':{'energia' :9.8 },
'Br':{'energia' :11.8 },
'Kr':{'energia' :14.0 },
'Rb':{'energia' :4.2 },
'Sr':{'energia' :5.0 },
'Y':{'energia' :6.2 },
'Zr':{'energia' :6.6 },
'Nb':{'energia' :6.8 },
'Mo':{'energia' :7.1 },
'Tc':{'energia' :7.3 },
'Ru':{'energia' :7.2 },
'Rh':{'energia' :7.5 },
'Pd':{'energia' :8.3 },
'Ag':{'energia' :7.6 },
'Cd':{'energia' :8.9 },
'In':{'energia' :5.8 },
'Sn':{'energia' :7.3 },
'Sb':{'energia' :8.6 },
'Te':{'energia' :9.0 },
'I':{'energia' :10.5 },
"Xe": {"energy":12}
};
function calcularEnergiaMolecula() {
var smiles = document.getElementById("smiles").value;
var molecula = converterSMILESParaMolecula(smiles);
var energiaMolecula = calcularEnergia(molecula);
document.getElementById("outputMolEnergy").innerHTML = "A energia total da molécula é: " + energiaMolecula + " eV";
// Get the existing button element by its ID
var existingButton = document.getElementById("molEnergycaleV");
// Attach an event listener to the button that calls navigator.clipboard.writeText()
existingButton.addEventListener("click", function() {
navigator.clipboard.writeText(energiaMolecula);
});
}
function converterSMILESParaMolecula(smiles) {
var molecula = {};
var i = 0;
while (i < smiles.length) {
var elemento = '';
var quantidade = 1;
if (smiles[i].toUpperCase() === smiles[i]) {
elemento = smiles[i];
i++;
if (i < smiles.length && smiles[i].toLowerCase() === smiles[i]) {
elemento += smiles[i];
i++;
}
}
if (i < smiles.length && !isNaN(parseInt(smiles[i]))) {
quantidade = parseInt(smiles[i]);
i++;
}
if (elemento in molecula) {
molecula[elemento] += quantidade;
} else {
molecula[elemento] = quantidade;
}
}
return molecula;
}
function calcularEnergia(molecula) {
var energiaTotal = 0;
for (var elemento in molecula) {
if (molecula.hasOwnProperty(elemento)) {
var quantidade = molecula[elemento];
var energiaAtomo = tabelaPeriodica[elemento]['energia'];
energiaTotal += energiaAtomo * quantidade;
}
}
return energiaTotal;
}

81
js/dev/mol/molFGen.js
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function generateFissionMolecule() {
var moleculeName = "FissionMolecule";
var atoms = [];
var bonds = [];
var periodicTable = [
{ symbol: "U", minBonds: 1, maxBonds: 6 },
{ symbol: "Pu", minBonds: 1, maxBonds: 6 },
{ symbol: "Np", minBonds: 1, maxBonds: 6 },
{ symbol: "Am", minBonds: 1, maxBonds: 6 },
{ symbol: "Cm", minBonds: 1, maxBonds: 6 },
{ symbol: "Bk", minBonds: 1, maxBonds: 6 },
{ symbol: "Cf", minBonds: 1, maxBonds: 6 },
{ symbol: "Es", minBonds: 1, maxBonds: 6 },
{ symbol: "Fm", minBonds: 1, maxBonds: 6 },
{ symbol: "Md", minBonds: 1, maxBonds: 6 },
{ symbol: "No", minBonds: 1, maxBonds: 6 },
{ symbol: "Lr", minBonds: 1, maxBonds: 6 }
];
for (var i = 0; i < 12; i++) {
var x = i - 6;
var y = 0;
var z = 0;
var element = periodicTable[i];
var atomType = element.symbol;
atoms.push([x, y, z, atomType]);
}
for (var i = 0; i < 11; i++) {
var atom1 = i;
var atom2 = i + 1;
var bondType = 1;
bonds.push([atom1, atom2, bondType]);
}
var molecule = "Molecule Name\n " + moleculeName + " 0 0.00000 0.00000 0\n[Insert Comment Here]\n 12 11 0 0 0 0 0 0 0 0 1 V2000\n";
for (var i = 0; i < atoms.length; i++) {
var atom = atoms[i];
var x = atom[0];
var y = atom[1];
var z = atom[2];
var atomType = atom[3];
molecule += " " + x.toFixed(4) + " " + y.toFixed(4) + " " + z.toFixed(4) + " " + atomType + " 0 0 0 1 0 0 0 0 0 0 0 0\n";
}
for (var i = 0; i < bonds.length; i++) {
var bond = bonds[i];
var atom1 = bond[0] + 1;
var atom2 = bond[1] + 1;
var bondType = bond[2];
molecule += " " + atom1 + " " + atom2 + " " + bondType + " 0 0 0 0\n";
}
molecule += "M END\n> <DATE>\n07-08-2009\n";
// Exibir o resultado no campo de texto
var outputTextarea = document.getElementById("outputTextarea3");
outputTextarea.value = molecule;
}
function saveMolecule3() {
var moleculeText = document.getElementById("outputTextarea3").value;
var blob = new Blob([moleculeText], { type: 'text/plain' });
var url = URL.createObjectURL(blob);
var link = document.createElement('a');
link.href = url;
link.download = 'molecule.mol';
document.body.appendChild(link);
link.click();
document.body.removeChild(link);
}
function copymolecule3() {
var outputElement = document.getElementById("outputTextarea3");
outputElement.select();
document.execCommand("copy");
}

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

81
js/dev/mol/molHGen.js
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function generateHighEnergyMolecule() {
var moleculeName = "HighEnergyMolecule";
var atoms = [];
var bonds = [];
var periodicTable = [
{ symbol: "U", minBonds: 1, maxBonds: 6 },
{ symbol: "Pu", minBonds: 1, maxBonds: 6 },
{ symbol: "Np", minBonds: 1, maxBonds: 6 },
{ symbol: "Am", minBonds: 1, maxBonds: 6 },
{ symbol: "Cm", minBonds: 1, maxBonds: 6 },
{ symbol: "Bk", minBonds: 1, maxBonds: 6 },
{ symbol: "Cf", minBonds: 1, maxBonds: 6 },
{ symbol: "Es", minBonds: 1, maxBonds: 6 },
{ symbol: "Fm", minBonds: 1, maxBonds: 6 },
{ symbol: "Md", minBonds: 1, maxBonds: 6 },
{ symbol: "No", minBonds: 1, maxBonds: 6 },
{ symbol: "Lr", minBonds: 1, maxBonds: 6 }
];
for (var i = 0; i < 12; i++) {
var x = i - 6;
var y = 0;
var z = 0;
var element = periodicTable[i];
var atomType = element.symbol;
atoms.push([x, y, z, atomType]);
}
for (var i = 0; i < 11; i++) {
var atom1 = i;
var atom2 = i + 1;
var bondType = 2; // Increase the bond type to 2 (representing higher energy)
bonds.push([atom1, atom2, bondType]);
}
var molecule = "Molecule Name\n " + moleculeName + " 0 0.00000 0.00000 0\n[Insert Comment Here]\n 12 11 0 0 0 0 0 0 0 0 1 V2000\n";
for (var i = 0; i < atoms.length; i++) {
var atom = atoms[i];
var x = atom[0];
var y = atom[1];
var z = atom[2];
var atomType = atom[3];
molecule += " " + x.toFixed(4) + " " + y.toFixed(4) + " " + z.toFixed(4) + " " + atomType + " 0 0 0 1 0 0 0 0 0 0 0 0\n";
}
for (var i = 0; i < bonds.length; i++) {
var bond = bonds[i];
var atom1 = bond[0] + 1;
var atom2 = bond[1] + 1;
var bondType = bond[2];
molecule += " " + atom1 + " " + atom2 + " " + bondType + " 0 0 0 0\n";
}
molecule += "M END\n> <DATE>\n07-08-2009\n";
// Exibir o resultado no campo de texto
var outputTextarea = document.getElementById("outputTextarea4");
outputTextarea.value = molecule;
}
function saveMolecule4() {
var moleculeText = document.getElementById("outputTextarea4").value;
var blob = new Blob([moleculeText], { type: 'text/plain' });
var url = URL.createObjectURL(blob);
var link = document.createElement('a');
link.href = url;
link.download = 'molecule.mol';
document.body.appendChild(link);
link.click();
document.body.removeChild(link);
}
function copymolecule4() {
var outputElement = document.getElementById("outputTextarea4");
outputElement.select();
document.execCommand("copy");
}

57
js/dev/mol/smileGen.js
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function gerarHEsmiles() {
var simbolosAtomos = ['H', 'C', 'N', 'O', 'F', 'P', 'S', 'Cl'];
var comprimentoMolecula = Math.floor(Math.random() * (15 - 5 + 1)) + 5;
var smiles = '';
for (var i = 0; i < comprimentoMolecula; i++) {
var simbolo = simbolosAtomos[Math.floor(Math.random() * simbolosAtomos.length)];
smiles += simbolo;
}
document.getElementById("outputTextarea3").innerHTML = smiles;
}
function saveMolecule3() {
var moleculeText = document.getElementById("outputTextarea3").value;
var blob = new Blob([moleculeText], { type: 'text/plain' });
var url = URL.createObjectURL(blob);
var link = document.createElement('a');
link.href = url;
link.download = 'molecule.mol';
document.body.appendChild(link);
link.click();
document.body.removeChild(link);
}
function copyOutput3() {
const output = document.getElementById("outputTextarea3").textContent;
navigator.clipboard.writeText(output);
}
function gerarHEsmiles() {
var simbolosAtomos = ['H', 'C', 'N', 'O', 'F', 'P', 'S', 'Cl'];
var comprimentoMolecula = Math.floor(Math.random() * (15 - 5 + 1)) + 5;
var smiles = '';
for (var i = 0; i < comprimentoMolecula; i++) {
var simbolo = simbolosAtomos[Math.floor(Math.random() * simbolosAtomos.length)];
smiles += simbolo;
}
document.getElementById("outputTextarea3").innerHTML = smiles;
}
function saveMolecule3() {
var moleculeText = document.getElementById("outputTextarea3").value;
var blob = new Blob([moleculeText], { type: 'text/plain' });
var url = URL.createObjectURL(blob);
var link = document.createElement('a');
link.href = url;
link.download = 'molecule.mol';
document.body.appendChild(link);
link.click();
document.body.removeChild(link);
}
function copyOutput3() {
const output = document.getElementById("outputTextarea3").textContent;
navigator.clipboard.writeText(output);
}
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