var c = 0; var h = 0; var o = 0; var n = 0; var isomers = []; var selectedIsomer = 0; var drawnMolecule; var can; var ctxt; const BOND_COLOR = "rgba(0, 0, 0, 0.15)"; const C_COLOR = "#BBBBBB"; const N_COLOR = "#DDDD00"; const O_COLOR = "#DD0000"; window.onload = function() { can = document.getElementById("legend"); can.width = Math.min(window.innerWidth, window.innerHeight) * 2 / 10; can.height = Math.min(window.innerWidth, window.innerHeight) * 3 / 5; ctxt = can.getContext("2d"); ctxt.font = "12px arial"; ctxt.fillStyle = "#F0F0F0"; ctxt.fillRect(0, 0, can.width, can.height); ctxt.fillStyle = C_COLOR; ctxt.beginPath(); ctxt.arc(can.width / 5, can.height / 8 * 1, can.width / 15, 0, 2 * Math.PI); ctxt.fill(); ctxt.fillStyle = "#000000"; ctxt.textAlign = "left"; ctxt.textBaseline = "middle"; ctxt.fillText("Carbon", can.width / 10 * 3, can.height / 8 * 1); ctxt.fillStyle = O_COLOR; ctxt.beginPath(); ctxt.arc(can.width / 5, can.height / 8 * 2, can.width / 15, 0, 2 * Math.PI); ctxt.fill(); ctxt.fillStyle = "#000000"; ctxt.textAlign = "left"; ctxt.textBaseline = "middle"; ctxt.fillText("Oxygen", can.width / 10 * 3, can.height / 8 * 2); ctxt.fillStyle = N_COLOR; ctxt.beginPath(); ctxt.arc(can.width / 5, can.height / 8 * 3, can.width / 15, 0, 2 * Math.PI); ctxt.fill(); ctxt.fillStyle = "#000000"; ctxt.textAlign = "left"; ctxt.textBaseline = "middle"; ctxt.fillText("Nitrogen", can.width / 10 * 3, can.height / 8 * 3); ctxt.lineWidth = 3; ctxt.strokeStyle = BOND_COLOR; ctxt.beginPath(); ctxt.moveTo(can.width / 5 - can.width / 10, can.height / 8 * 4); ctxt.lineTo(can.width / 5 + can.width / 10, can.height / 8 * 4); ctxt.stroke(); ctxt.fillStyle = "#000000"; ctxt.textAlign = "left"; ctxt.textBaseline = "middle"; ctxt.fillText("Singlebond", can.width / 5 * 2, can.height / 8 * 4); ctxt.lineWidth = 3; ctxt.strokeStyle = BOND_COLOR; ctxt.beginPath(); ctxt.moveTo(can.width / 5 - can.width / 10, can.height / 8 * 5); ctxt.lineTo(can.width / 5 + can.width / 10, can.height / 8 * 5); ctxt.stroke(); ctxt.beginPath(); ctxt.moveTo(can.width / 5 - can.width / 10, can.height / 8 * 5); ctxt.lineTo(can.width / 5 + can.width / 10, can.height / 8 * 5); ctxt.stroke(); ctxt.fillStyle = "#000000"; ctxt.textAlign = "left"; ctxt.textBaseline = "middle"; ctxt.fillText("Doublebond", can.width / 5 * 2, can.height / 8 * 5); ctxt.lineWidth = 3; ctxt.strokeStyle = BOND_COLOR; ctxt.beginPath(); ctxt.moveTo(can.width / 5 - can.width / 10, can.height / 8 * 6); ctxt.lineTo(can.width / 5 + can.width / 10, can.height / 8 * 6); ctxt.stroke(); ctxt.beginPath(); ctxt.moveTo(can.width / 5 - can.width / 10, can.height / 8 * 6); ctxt.lineTo(can.width / 5 + can.width / 10, can.height / 8 * 6); ctxt.stroke(); ctxt.beginPath(); ctxt.moveTo(can.width / 5 - can.width / 10, can.height / 8 * 6); ctxt.lineTo(can.width / 5 + can.width / 10, can.height / 8 * 6); ctxt.stroke(); ctxt.fillStyle = "#000000"; ctxt.textAlign = "left"; ctxt.textBaseline = "middle"; ctxt.fillText("Triplebond", can.width / 5 * 2, can.height / 8 * 6); can = document.getElementById("can"); can.width = Math.min(window.innerWidth, window.innerHeight) * 3 / 5; can.height = Math.min(window.innerWidth, window.innerHeight) * 3 / 5; ctxt = can.getContext("2d"); animate(); } function animate() { ctxt.fillStyle = "#FAFAFA"; ctxt.fillRect(0, 0, can.width, can.height); if (drawnMolecule !== undefined && drawnMolecule !== null) { drawnMolecule.update(); drawnMolecule.show(ctxt); } requestAnimationFrame(animate); } function MoleculeSimulation(molecule) { this.atoms = []; for (var i = 0; i < molecule.atoms.length; i++) { this.atoms.push({ "id": i, "name": molecule.atoms[i].name, "following": molecule.atoms[i].bonds, "middleX": (Math.random() - 0.5) * can.width * 2 / 3 + can.width / 2, "middleY": (Math.random() - 0.5) * can.height * 2 / 3 + can.height / 2, "speedX": 0, "speedY": 0 }); } this.update = function() { for (var i = 0; i < this.atoms.length; i++) { for (var j = 0; j < this.atoms.length; j++) { var d = Math.sqrt(Math.pow(this.atoms[j].middleX - this.atoms[i].middleX, 2) + Math.pow(this.atoms[j].middleY - this.atoms[i].middleY, 2)); if (d > can.width / 15 && i != j) { if (listContains(this.atoms[i].following, this.atoms[j].id)) { this.atoms[i].speedX += 1 / d * (this.atoms[j].middleX - this.atoms[i].middleX) / this.atoms[i].following.length; this.atoms[i].speedY += 1 / d * (this.atoms[j].middleY - this.atoms[i].middleY) / this.atoms[i].following.length; } } else { if (i != j) { this.atoms[i].speedX -= 1 / d * (this.atoms[j].middleX - this.atoms[i].middleX) / this.atoms[i].following.length; this.atoms[i].speedY -= 1 / d * (this.atoms[j].middleY - this.atoms[i].middleY) / this.atoms[i].following.length; } } } this.atoms[i].speedX *= 0.95; this.atoms[i].speedY *= 0.95; } for (var i = 0; i < this.atoms.length; i++) { this.atoms[i].middleX += this.atoms[i].speedX; this.atoms[i].middleY += this.atoms[i].speedY; } } this.show = function(c) { for (var i = 0; i < this.atoms.length; i++) { for (var j = 0; j < this.atoms[i].following.length; j++) { c.beginPath(); c.strokeStyle = BOND_COLOR; c.lineWidth = 3; c.moveTo(this.atoms[i].middleX, this.atoms[i].middleY); if (this.atoms[i].following[j] !== undefined && this.atoms[i].following[j] !== null) { c.lineTo(this.atoms[this.atoms[i].following[j]].middleX, this.atoms[this.atoms[i].following[j]].middleY); } c.stroke(); } } for (var i = 0; i < this.atoms.length; i++) { if (this.atoms[i].name == "C") { c.fillStyle = C_COLOR; } else if (this.atoms[i].name == "O") { c.fillStyle = O_COLOR; } else if (this.atoms[i].name == "N") { c.fillStyle = N_COLOR; } c.beginPath(); c.arc(this.atoms[i].middleX, this.atoms[i].middleY, can.width / 100, 0, 2 * Math.PI); c.fill(); } } } function listContains(list, element) { for (var i = 0; i < list.length; i++) { if (list[i] == element) { return true; } } return false; } function previousIsomer() { try { selectedIsomer = (selectedIsomer + isomers.length - 1) % isomers.length; drawnMolecule = new MoleculeSimulation(isomers[selectedIsomer]); document.getElementById("displaying").innerHTML = "displaying: " + (selectedIsomer + 1) + "/" + isomers.length + ""; printMolecule(isomers[selectedIsomer]); } catch (Exception) { } } function refreshIsomer() { try { drawnMolecule = new MoleculeSimulation(isomers[selectedIsomer]); } catch (Exception) { } } function nextIsomer() { try { selectedIsomer = (selectedIsomer + 1) % isomers.length; drawnMolecule = new MoleculeSimulation(isomers[selectedIsomer]); document.getElementById("displaying").innerHTML = "displaying: " + (selectedIsomer + 1) + "/" + isomers.length + ""; printMolecule(isomers[selectedIsomer]); } catch (Exception) { } } function submit() { c = parseInt(document.getElementById("c").value); h = parseInt(document.getElementById("h").value); o = parseInt(document.getElementById("o").value); n = parseInt(document.getElementById("n").value); if (isNaN(c) || c < 0) { c = 0; } if (isNaN(h) || h < 0) { h = 0; } if (isNaN(o) || o < 0) { o = 0; } if (isNaN(n) || n < 0) { n = 0; } document.getElementById("c").value = c; document.getElementById("h").value = h; document.getElementById("o").value = o; document.getElementById("n").value = n; if(n % 2 != h % 2){ document.getElementById("displaying").innerHTML = "displaying: __/__"; isomers = []; document.getElementById("found").innerHTML = "found " + isomers.length + " molecules (structural isomers only)
*disclaimer: some might be unstable & Hydrogenatoms are always hidden!"; drawnMolecule = null; return; } if(c * 24 + n * 6 + o * 2 > 60){ var shouldContinue = window.confirm("this operation may take a while.\ncontinue?"); if(!shouldContinue){ return; } } var list = []; var m; if (c > 0) { m = new Molecule("C"); expandMolecule(c - 1, o, n, m, list); } else if (n > 0) { m = new Molecule("N"); expandMolecule(c, o, n - 1, m, list); } else if (o > 0) { m = new Molecule("O"); expandMolecule(c, o - 1, n, m, list); } for (var i = list.length - 1; i >= 0; i--) { if (list[i].getOpenBondCount() != h) { list.splice(i, 1); } } isomers = []; for (var i = 0; i < list.length; i++) { var add = true; for (var j = 0; j < isomers.length; j++) { if (list[i].representsSame(isomers[j]) && isomers[j].representsSame(list[i])) { add = false; } } if (add) { isomers.push(list[i].copyMolecule()); } } printMolecule(isomers[0]); document.getElementById("found").innerHTML = "found " + isomers.length + " molecules (structural isomers only)
*disclaimer: some might be unstable & Hydrogenatoms are always hidden!"; if (isomers[0] !== undefined && isomers[0] !== null) { drawnMolecule = new MoleculeSimulation(isomers[0]); } else { drawnMolecule = null; } selectedIsomer = 0; if (isomers.length == 0) { document.getElementById("displaying").innerHTML = "displaying: __/__"; } else { document.getElementById("displaying").innerHTML = "displaying: " + (selectedIsomer + 1) + "/" + isomers.length; } } function printMolecule(molecule) { if (molecule === undefined || molecule === null) { document.getElementById("molecule-json").innerHTML = ""; return; } var s = ""; s += "{
atoms: [
"; for (var j = 0; j < molecule.atoms.length; j++) { s += " {
name: " + molecule.atoms[j].name + ",
"; s += " bonds: [
" for (var k = 0; k < molecule.atoms[j].bonds.length; k++) { s += " " + molecule.atoms[j].bonds[k] + ",
" } s += " ]
},
" } s += " ]
},

"; document.getElementById("molecule-json").innerHTML = s; } function expandMolecule(cAmount, oAmount, nAmount, molecule, list) { if (molecule === null) { return; } var finished = true; if (cAmount > 0) { finished = false; var counter = new nCounter(4, molecule.atoms.length); counter.next(); while (!counter.finished()) { var connections = counter.getCurrent(); expandMolecule(cAmount - 1, oAmount, nAmount, molecule.add("C", connections), list); counter.next(); } } if (nAmount > 0) { finished = false; var counter = new nCounter(3, molecule.atoms.length); counter.next(); while (!counter.finished()) { var connections = counter.getCurrent(); expandMolecule(cAmount, oAmount, nAmount - 1, molecule.add("N", connections), list); counter.next(); } } if (oAmount > 0) { finished = false; var counter = new nCounter(2, molecule.atoms.length); counter.next(); while (!counter.finished()) { var connections = counter.getCurrent(); expandMolecule(cAmount, oAmount - 1, nAmount, molecule.add("O", connections), list); counter.next(); } } if (finished) { list.push(molecule); } } function Atom(name) { this.name = name; this.bonds = []; if (this.name == "C") { this.bonds = [null, null, null, null]; } else if (this.name == "O") { this.bonds = [null, null]; } else if (this.name == "N") { this.bonds = [null, null, null]; } else { this.bonds = [null]; } this.addBondTo = function(index) { var i = 0; while (this.bonds[i] != null) { i++; if (i >= this.bonds.length) { return false; } } this.bonds[i] = index; return true; } this.getOpenBondCount = function() { var sum = 0; for (var i = 0; i < this.bonds.length; i++) { if (this.bonds[i] === null) { sum++; } } return sum; } this.copyAtom = function() { var a = new Atom(this.name); for (var i = 0; i < this.bonds.length; i++) { a.bonds[i] = this.bonds[i]; } return a; } this.sameAtom = function(a) { if (this.name != a.name) { return false; } for (var i = 0; i < this.bonds.length; i++) { if (this.bonds[i] != a.bonds[i]) { return false; } } return true; } } function Molecule(start) { this.atoms = []; this.atoms.push(new Atom(start)); this.add = function(name, connections) { var m = this.copyMolecule(); m.atoms.push(new Atom(name)); for (var i = 0; i < connections.length; i++) { if (connections[i] == -1) { continue; } if (!m.atoms[connections[i]].addBondTo(m.atoms.length - 1)) { return null; } m.atoms[m.atoms.length - 1].addBondTo(connections[i]); } return m; } this.getOpenBondCount = function() { sum = 0; for (var i = 0; i < this.atoms.length; i++) { sum += this.atoms[i].getOpenBondCount(); } return sum; } this.copyMolecule = function() { var m = new Molecule("C"); m.atoms = []; for (var i = 0; i < this.atoms.length; i++) { m.atoms[i] = this.atoms[i].copyAtom(); } return m; } this.representsSame = function(molecule) { var m = this.copyMolecule(); molecule = molecule.copyMolecule(); molecule.sortBonds(); //console.log(m); //console.log(molecule); var list = []; for (var i = 0; i < m.atoms.length; i++) { list.push(i); } var pers = permutations(list); //console.log(pers); for (var i = 0; i < pers.length; i++) { m = this.copyMolecule(); m.changeBondnames(pers[i]); m.sortBonds(); //console.log(m); var sameMolecule = true; for (var j = 0; j < m.atoms.length; j++) { var hasAtom = false; for (var k = 0; k < molecule.atoms.length; k++) { hasAtom = hasAtom || m.atoms[j].sameAtom(molecule.atoms[k]); } sameMolecule = sameMolecule && hasAtom; } if (sameMolecule) { return true; } //console.log("next"); } return false; } this.sortBonds = function() { for (var i = 0; i < this.atoms.length; i++) { for (var j = 0; j < this.atoms[i].bonds.length; j++) { var k = j; try { while ((this.atoms[i].bonds[k - 1] == null || this.atoms[i].bonds[k - 1] > this.atoms[i].bonds[k]) && this.atoms[i].bonds[k] != null && this.atoms[i].bonds[k - 1] != undefined) { //console.log(this.atoms[i].bonds[k-1] + " > " + this.atoms[i].bonds[k]); var temp = this.atoms[i].bonds[k - 1]; this.atoms[i].bonds[k - 1] = this.atoms[i].bonds[k]; this.atoms[i].bonds[k] = temp; k--; if (k <= 0) { break; } } } catch (Exception) { } } } } this.increaseIndexes = function() { for (var i = 0; i < this.atoms.length; i++) { for (var j = 0; j < this.atoms[i].bonds.length; j++) { if (this.atoms[i].bonds[j] !== null) { this.atoms[i].bonds[j] = (this.atoms[i].bonds[j] + 1) % this.atoms.length; } } } } this.changeBondnames = function(list) { for (var i = 0; i < this.atoms.length; i++) { for (var j = 0; j < this.atoms[i].bonds.length; j++) { if (this.atoms[i].bonds[j] != null) { this.atoms[i].bonds[j] = list[this.atoms[i].bonds[j]]; } } } } } function nCounter(digits, base) { this.digits = digits; this.number = []; for (var i = 0; i < digits; i++) { this.number.push(-1); } this.base = base; this.isFinished = false; this.next = function() { at = this.number.length - 1; this.number[at] += 1; while (this.number[at] >= this.base) { this.number[at] = 0; at -= 1; this.number[at] += 1; if (at == -1) { this.isFinished = true; } } } this.finished = function() { return this.isFinished; } this.getCurrent = function() { return this.number; } } function permutations(list) { if (list.length <= 1) { return [list]; } else { var pers = []; for (var i = 0; i < list.length; i++) { var subList = []; for (var j = 0; j < list.length; j++) { if (j != i) { subList.push(list[j]); } } var subPers = permutations(subList); for (var j = 0; j < subPers.length; j++) { pers.push([list[i]]); for (var k = 0; k < subPers[j].length; k++) { pers[pers.length - 1].push(subPers[j][k]); } } } return pers; } } function codeInfo() { alert("Isomers are molecules with same atoms, but a diffrent structure. This program finds and trys to visualise them. Below there is a json representation of the molecule. created by Anton Böhler"); }

Isomer-finder || final version