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<!doctype html>
<html lang="en">
<head>
<meta charset="utf-8">
<title>Molecule Clipboard</title>
<meta name="viewport" content="width=device-width, initial-scale=1">
<meta name="theme-color" content="#2563eb">
<meta name="description" content="Molecule Clipboard is a browser-based RDKit and JSME tool for drawing, editing, inspecting, and canonicalizing small molecules from SMILES, MOL, or SDF. Runs locally with no uploads.">
<meta name="keywords" content="RDKit, molecule inspector, SMILES viewer, cheminformatics, chemical structure, molecular properties, browser RDKit">
<link rel="icon" href="data:image/svg+xml,<svg xmlns='http://www.w3.org/2000/svg' viewBox='0 0 32 32'>
<rect width='32' height='32' rx='6' fill='%232563eb'/>
<circle cx='10' cy='16' r='3' fill='white'/>
<circle cx='22' cy='10' r='3' fill='white'/>
<circle cx='22' cy='22' r='3' fill='white'/>
<line x1='10' y1='16' x2='22' y2='10' stroke='white' stroke-width='2'/>
<line x1='10' y1='16' x2='22' y2='22' stroke='white' stroke-width='2'/>
</svg>
">
<script defer src="https://cdn.jsdelivr.net/npm/jsme@2017.2.26/jsme/jsme.nocache.js"></script>
<style>
:root {
--bg: #f8fafc;
--panel: #ffffff;
--border: #e2e8f0;
--text: #0f172a;
--muted: #64748b;
--accent: #2563eb;
--good: #166534;
--bad: #b91c1c;
}
* { box-sizing: border-box; }
body {
margin: 0;
background: var(--bg);
color: var(--text);
font-family: system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI",
Roboto, Helvetica, Arial, sans-serif;
}
.container {
max-width: 1100px;
margin: 2.5rem auto;
padding: 0 1.5rem;
}
header {
margin-bottom: 1.5rem;
}
h1 {
font-size: 1.5rem;
margin: 0;
font-weight: 600;
}
.subtitle {
color: var(--muted);
margin-top: 0.25rem;
font-size: 0.95rem;
}
.version {
color: var(--muted);
margin-top: 0.5rem;
font-size: 0.8rem;
font-family: ui-monospace, SFMono-Regular, Menlo, monospace;
}
.badges {
margin-top: 0.75rem;
display: flex;
gap: 0.75rem;
flex-wrap: wrap;
}
.badge {
display: inline-flex;
align-items: center;
padding: 0.35rem 0.65rem;
border-radius: 6px;
background: linear-gradient(135deg, #f1f5f9 0%, #e2e8f0 100%);
color: var(--text);
font-size: 0.75rem;
font-weight: 500;
border: 1px solid var(--border);
box-shadow: 0 1px 2px rgba(0,0,0,0.05);
text-decoration: none;
transition: all 0.15s ease;
}
.badge:hover {
transform: translateY(-1px);
box-shadow: 0 2px 4px rgba(0,0,0,0.1);
border-color: var(--accent);
}
.badge svg {
width: 13px;
height: 13px;
margin-right: 5px;
border: none;
background: transparent;
}
.result-badge {
display: inline-block;
padding: 0.25rem 0.5rem;
border-radius: 4px;
font-size: 0.75rem;
font-weight: 500;
}
.result-badge.pass {
background: linear-gradient(135deg, #dcfce7 0%, #bbf7d0 100%);
color: #166534;
}
.result-badge.fail {
background: linear-gradient(135deg, #fee2e2 0%, #fecaca 100%);
color: #b91c1c;
}
.modal {
display: none;
position: fixed;
top: 0;
left: 0;
width: 100%;
height: 100%;
background: rgba(0,0,0,0.5);
z-index: 1000;
}
.modal-content {
position: relative;
width: 90%;
max-width: 900px;
max-height: 90%;
margin: 2rem auto;
background: #fff;
border-radius: 10px;
display: flex;
flex-direction: column;
}
.modal-header {
display: flex;
justify-content: space-between;
align-items: center;
padding: 1rem 1.5rem;
border-bottom: 1px solid var(--border);
}
.modal-header h2 {
margin: 0;
font-size: 1.1rem;
font-weight: 600;
}
.modal-header .close-btn {
background: none;
border: none;
font-size: 1.5rem;
cursor: pointer;
padding: 0 0.5rem;
line-height: 1;
color: var(--text);
}
.modal-header .action-btn {
font-size: 0.85rem;
}
.modal-header .copy-btn {
background: var(--accent);
color: #fff;
border: none;
border-radius: 4px;
padding: 0.25rem 0.6rem;
font-size: 0.8rem;
cursor: pointer;
transition: all 0.15s ease;
}
.modal-header .copy-btn:hover {
background: #1d4ed8;
}
.modal-body {
flex: 1;
overflow: auto;
padding: 1.5rem;
}
.modal-body pre {
margin: 0;
white-space: pre-wrap;
word-wrap: break-word;
font-size: 0.8rem;
font-family: ui-monospace, SFMono-Regular, Menlo, monospace;
}
.panel {
background: var(--panel);
border: 1px solid var(--border);
border-radius: 10px;
padding: 1rem;
margin-top: 1rem;
}
textarea {
width: 100%;
min-height: 110px;
resize: vertical;
padding: 0.65rem;
font-family: ui-monospace, SFMono-Regular, Menlo, monospace;
font-size: 0.9rem;
border-radius: 8px;
border: 1px solid var(--border);
}
textarea:focus {
outline: none;
border-color: var(--accent);
}
.controls {
margin-top: 0.75rem;
display: grid;
grid-template-columns: repeat(2, 1fr);
gap: 0.5rem;
}
.controls button {
display: inline-flex;
align-items: center;
gap: 4px;
}
.controls button svg {
width: 14px;
height: 14px;
}
button {
appearance: none;
border: 1px solid var(--border);
background: #fff;
color: var(--text);
padding: 0.4rem 0.7rem;
border-radius: 8px;
font-size: 0.85rem;
cursor: pointer;
width: auto;
}
button.primary {
background: var(--accent);
color: #fff;
border-color: var(--accent);
}
button:hover {
background: #f8fafc;
border-color: var(--accent);
}
button:active {
transform: translateY(1px);
}
button:disabled {
opacity: 0.6;
cursor: not-allowed;
}
button.copied {
background: #22c55e;
color: #fff;
border-color: #22c55e;
}
#historyList > div {
position: relative;
}
#historyList > div:hover {
background: #f8fafc;
border-color: var(--accent);
transform: translateY(-1px);
box-shadow: 0 2px 4px rgba(0,0,0,0.1);
}
.history-item-delete {
position: absolute;
top: 0.5rem;
right: 0.5rem;
background: none;
border: none;
cursor: pointer;
padding: 0.25rem;
border-radius: 4px;
opacity: 0;
transition: opacity 0.15s ease;
color: var(--muted);
}
#historyList > div:hover .history-item-delete {
opacity: 1;
}
.history-item-delete:hover {
background: #fee2e2;
color: #dc2626;
}
#historyList > div > div {
padding-right: 1.5rem;
}
.action-buttons {
display: flex;
gap: 0.75rem;
flex-wrap: wrap;
justify-content: center;
}
.action-btn {
display: inline-flex;
align-items: center;
justify-content: center;
gap: 0.5rem;
padding: 0.5rem 1rem;
font-size: 0.85rem;
font-weight: 500;
border-radius: 8px;
transition: all 0.2s ease;
box-shadow: 0 1px 2px rgba(0,0,0,0.05);
width: 110px;
}
.action-btn svg {
width: 14px;
height: 14px;
}
.action-btn:hover {
transform: translateY(-1px);
box-shadow: 0 2px 6px rgba(0,0,0,0.1);
}
.action-btn:active {
transform: translateY(0);
}
.action-btn.edit {
background: linear-gradient(135deg, #eff6ff 0%, #dbeafe 100%);
border-color: #3b82f6;
color: #1d4ed8;
}
.action-btn.edit:hover {
background: linear-gradient(135deg, #dbeafe 0%, #bfdbfe 100%);
border-color: #2563eb;
}
.action-btn.clear {
background: linear-gradient(135deg, #fef2f2 0%, #fee2e2 100%);
border-color: #ef4444;
color: #dc2626;
}
.action-btn.clear:hover {
background: linear-gradient(135deg, #fee2e2 0%, #fecaca 100%);
border-color: #dc2626;
}
.action-btn.history {
background: linear-gradient(135deg, #f0fdf4 0%, #dcfce7 100%);
border-color: #22c55e;
color: #16a34a;
}
.action-btn.history:hover {
background: linear-gradient(135deg, #dcfce7 0%, #bbf7d0 100%);
border-color: #16a34a;
}
.action-btn.export {
background: linear-gradient(135deg, #fef9c3 0%, #fef08a 100%);
border-color: #eab308;
color: #ca8a04;
}
.action-btn.export:hover {
background: linear-gradient(135deg, #fef08a 0%, #fde047 100%);
border-color: #ca8a04;
}
.drop {
margin-top: 0.75rem;
border: 1px dashed var(--border);
border-radius: 8px;
padding: 0.6rem;
font-size: 0.8rem;
color: var(--muted);
text-align: center;
margin-bottom: 1rem;
}
.separator {
margin-top: 0.75rem;
margin-bottom: 0.75rem;
text-align: center;
font-size: 0.75rem;
color: var(--muted);
}
#error {
margin-top: 0.75rem;
color: var(--bad);
white-space: pre-wrap;
}
.grid {
display: grid;
grid-template-columns: 1fr 1fr;
gap: 1.25rem;
}
@media (max-width: 900px) {
.grid { grid-template-columns: 1fr; }
}
#svg svg {
width: 100%;
max-width: 100%;
border: 1px solid var(--border);
border-radius: 6px;
background: #fff;
display: block;
}
#svg {
width: 100%;
}
table {
width: 100%;
border-collapse: collapse;
font-size: 0.85rem;
}
td {
padding: 0.25rem 0.35rem;
vertical-align: top;
}
td.key {
color: var(--muted);
width: 45%;
}
td.value {
font-family: ui-monospace, SFMono-Regular, Menlo, monospace;
word-break: break-all;
}
.good { color: var(--good); font-weight: 500; }
.bad { color: var(--bad); font-weight: 500; }
details {
margin-top: 0.75rem;
}
pre {
background: #f1f5f9;
border-radius: 6px;
padding: 0.5rem;
overflow-x: auto;
font-size: 0.8rem;
}
.copyright {
text-align: center;
padding: 2rem;
color: var(--muted);
font-size: 0.8rem;
margin-top: auto;
}
</style>
</head>
<body>
<div class="container">
<header>
<h1>Molecule Clipboard</h1>
<div class="subtitle">
A browser-based RDKit and JSME tool for drawing, editing, inspecting, and canonicalizing small molecules
</div>
<div class="badges">
<span class="badge" title="Single HTML file - just open in any browser">
<svg viewBox="0 0 24 24" fill="none" stroke="currentColor" stroke-width="2">
<circle cx="12" cy="12" r="10"/>
<path d="M2 12h20"/>
<path d="M12 2a15.3 15.3 0 0 1 4 10 15.3 15.3 0 0 1-4-10 15.3 15.3 0 0 1 4-10 15.3 15.3 0 0 1 4-10z"/>
</svg>
Runs Anywhere
</span>
<span class="badge" title="All processing happens in your browser - no data sent anywhere">
<svg viewBox="0 0 24 24" fill="none" stroke="currentColor" stroke-width="2">
<rect x="3" y="11" width="18" height="11" rx="2" ry="2"/>
<path d="M7 11V7a5 5 0 0 1 10 0v4"/>
</svg>
Runs Locally
</span>
<span class="badge" onclick="viewSource()" title="View HTML source">
<svg viewBox="0 0 24 24" fill="none" stroke="currentColor" stroke-width="2">
<path d="M9 19c-5 1.5-5-2.5-7-3m14 6v-3.87a3.37 3.37 0 0 0-.94-2.61c3.14-.35 6.44-1.54 6.44-7A5.44 5.44 0 0 0 20 4.77 5.07 5.07 0 0 0 19.91 1S18.73.65 16 2.48a13.38 13.38 0 0 0-7 0C6.27.65 5.09 1 5.09 1A5.07 5.07 0 0 0 5 4.77a5.44 5.44 0 0 0-1.5 3.78c0 5.42 3.3 6.61 6.44 7A3.37 3.37 0 0 0 9 18.13V22"/>
</svg>
View Source
</span>
</div>
<div class="version">RDKit version: <span id="rdkitVersion">Loading...</span></div>
</header>
<div class="panel">
<textarea id="input" placeholder="Paste SMILES, MolBlock, or SDF here"></textarea>
<div class="separator">-- or --</div>
<div class="drop" id="drop">
Drag & drop MOL / SDF / TXT files here
</div>
<div class="action-buttons">
<button onclick="openJSME()" class="action-btn edit">
<svg viewBox="0 0 24 24" fill="none" stroke="currentColor" stroke-width="2">
<path d="M17 3a2.828 2.828 0 1 1 4 4L7.5 20.5 2 22l1.5-5.5L17 3z"/>
</svg>
Draw/Edit
</button>
<button onclick="clearAll()" class="action-btn clear">
<svg viewBox="0 0 24 24" fill="none" stroke="currentColor" stroke-width="2">
<polyline points="3,6 5,6 21,6"/>
<path d="M19,6v14a2,2,0,0,1-2,2H7a2,2,0,0,1-2-2V6m3,0V4a2,2,0,0,1,2-2h4a2,2,0,0,1,2,2v2"/>
</svg>
Clear
</button>
<button onclick="showHistory()" class="action-btn history">
<svg viewBox="0 0 24 24" fill="none" stroke="currentColor" stroke-width="2">
<circle cx="12" cy="12" r="10"/>
<polyline points="12,6 12,12 16,14"/>
</svg>
History
</button>
</div>
<div id="error"></div>
</div>
<div id="output" style="display:none">
<div class="panel grid">
<div>
<strong>Structure</strong>
<div id="svg" style="margin-top:0.75rem; margin-bottom:0.75rem;"></div>
<div class="controls">
<button onclick="downloadSVG()">
<svg viewBox="0 0 24 24" fill="none" stroke="currentColor" stroke-width="2">
<path d="M21 15v4a2 2 0 0 1-2 2H5a2 2 0 0 1-2-2v-4"/>
<polyline points="7,10 12,15 17,10"/>
<line x1="12" y1="15" x2="12" y2="3"/>
</svg>
Download SVG
</button>
<button onclick="downloadPNG()">
<svg viewBox="0 0 24 24" fill="none" stroke="currentColor" stroke-width="2">
<path d="M21 15v4a2 2 0 0 1-2 2H5a2 2 0 0 1-2-2v-4"/>
<polyline points="7,10 12,15 17,10"/>
<line x1="12" y1="15" x2="12" y2="3"/>
</svg>
Download PNG
</button>
<button onclick="copySVG()">
<svg viewBox="0 0 24 24" fill="none" stroke="currentColor" stroke-width="2">
<rect x="9" y="9" width="13" height="13" rx="2" ry="2"/>
<path d="M5 15H4a2 2 0 0 1-2-2V4a2 2 0 0 1 2-2h9a2 2 0 0 1 2 2v1"/>
</svg>
Copy SVG
</button>
<button onclick="copyShareLink()">
<svg viewBox="0 0 24 24" fill="none" stroke="currentColor" stroke-width="2">
<path d="M10 13a5 5 0 0 0 7.54.54l3-3a5 5 0 0 0-7.07-7.07l-1.72 1.71"/>
<path d="M14 11a5 5 0 0 0-7.54-.54l-3 3a5 5 0 0 0 7.07 7.07l1.71-1.71"/>
</svg>
Share link
</button>
</div>
</div>
<div>
<strong>Properties</strong>
<table id="props"></table>
<details>
<summary>More Properties</summary>
<table id="moreProps"></table>
</details>
<br>
<strong>Rules</strong>
<table id="rules"></table>
<details>
<summary>More Rules</summary>
<table id="moreRules"></table>
</details>
</div>
</div>
<div class="panel">
<table>
<tr>
<td class="key">Name</td>
<td class="value" id="name"></td>
</tr>
</table>
<strong>Representations</strong>
<table>
<tr>
<td class="key">Canonical SMILES</td>
<td class="value" id="smiles"></td>
<td><button onclick="copy('smiles')">Copy</button></td>
</tr>
<tr>
<td class="key">InChI</td>
<td class="value" id="inchi"></td>
<td><button onclick="copy('inchi')">Copy</button></td>
</tr>
<tr>
<td class="key">InChIKey</td>
<td class="value" id="inchikey"></td>
<td><button onclick="copy('inchikey')">Copy</button></td>
</tr>
</table>
<details>
<summary>MolBlock</summary>
<pre id="molblock"></pre>
<button onclick="copy('molblock')">Copy MolBlock</button>
<button onclick="downloadSDF()">Download SDF</button>
</details>
</div>
</div>
<div class="copyright">
© <span id="year"></span> <a href="https://github.com/Ruibin-Liu/molecule-clipboard" target="_blank" rel="noopener">Ruibin-Liu</a>
</div>
<script>
let rdkitModule = null;
async function initRDKit() {
try {
rdkitModule = await initRDKitModule();
displayVersion();
loadFromURL();
setupAutoProcess();
loadHistory();
} catch(e) {
document.getElementById("error").textContent = "Failed to load RDKit: " + e;
}
}
function setupAutoProcess() {
const input = document.getElementById("input");
input.addEventListener("blur", () => {
process(true);
});
input.addEventListener("keydown", (e) => {
if (e.key === "Enter") {
process(true);
}
});
}
</script>
<script src="https://cdn.jsdelivr.net/npm/@rdkit/rdkit/dist/RDKit_minimal.js"></script>
<script>initRDKit();</script>
<script>
let mol = null;
function process(updateURL = true) {
clearError();
try {
let input = document.getElementById("input").value;
if (!input.trim()) throw "Empty input";
const name = extractCompoundName(input);
if (mol) mol.delete();
mol = rdkitModule.get_mol(input);
if (!mol || !mol.is_valid()) throw "Unable to parse molecule";
const smiles = mol.get_smiles();
mol.delete();
mol = rdkitModule.get_mol(smiles);
if (!mol || !mol.is_valid()) throw "Unable to generate 2D structure";
render(mol, name);
if (updateURL) setURL(smiles, name);
addToHistory(smiles, name);
} catch (e) {
showError(e);
}
}
function displayVersion() {
document.getElementById("rdkitVersion").textContent = rdkitModule.version();
}
function extractCompoundName(input) {
let trimmedInput = input.trim();
if (trimmedInput.includes('\n') || trimmedInput.includes('V2000') || trimmedInput.includes('V3000')) {
const lines = trimmedInput.split('\n');
if (lines.length > 0 && (lines[0].includes('V2000') || lines[0].includes('V3000') || lines.length >= 3)) {
const firstLine = lines[0].trim();
if (firstLine && !firstLine.match(/^V\d+$/)) {
return firstLine.substring(0, 255);
}
}
} else {
const parts = trimmedInput.split(/\s+/);
if (parts.length > 1) {
const smilesPart = parts[0];
const namePart = parts.slice(1).join(' ');
if (namePart.trim()) {
try {
const testMol = rdkitModule.get_mol(smilesPart);
if (testMol && testMol.is_valid()) {
testMol.delete();
return namePart.trim();
}
} catch (e) {}
}
}
}
const now = new Date();
const year = now.getFullYear();
const month = String(now.getMonth() + 1).padStart(2, '0');
const day = String(now.getDate()).padStart(2, '0');
const dateStr = `${year}${month}${day}`;
const counter = getNextCounter(dateStr);
return `MC-${dateStr}-${counter}`;
}
function getNextCounter(dateStr) {
const key = 'compoundNameCounters';
const saved = localStorage.getItem(key);
const counters = saved ? JSON.parse(saved) : {};
if (!counters[dateStr]) {
counters[dateStr] = 0;
}
counters[dateStr]++;
localStorage.setItem(key, JSON.stringify(counters));
return counters[dateStr];
}
function render(m, name) {
document.getElementById("output").style.display = "block";
let svgContent = m.get_svg();
const svgParser = new DOMParser();
const svgDoc = svgParser.parseFromString(svgContent, 'image/svg+xml');
const svgElement = svgDoc.querySelector('svg');
if (svgElement) {
const viewBox = svgElement.getAttribute('viewBox');
let width = svgElement.getAttribute('width');
let height = svgElement.getAttribute('height');
if (viewBox) {
const parts = viewBox.split(/\s+/).map(parseFloat);
width = parts[2] - parts[0];
height = parts[3] - parts[1];
svgElement.setAttribute('viewBox', `0 0 ${width} ${height + 40}`);
} else if (width && height) {
width = parseFloat(width);
height = parseFloat(height);
}
const text = document.createElementNS('http://www.w3.org/2000/svg', 'text');
text.setAttribute('x', width / 2);
text.setAttribute('y', height + 25);
text.setAttribute('text-anchor', 'middle');
text.setAttribute('font-size', '14');
text.setAttribute('font-family', 'Arial, sans-serif');
text.setAttribute('font-weight', 'bold');
text.setAttribute('fill', '#0f172a');
text.textContent = name;
svgElement.appendChild(text);
svgContent = svgElement.outerHTML;
}
document.getElementById("svg").innerHTML = svgContent;
document.getElementById("name").textContent = name;
let molblock = m.get_molblock();
const lines = molblock.split('\n');
if (lines.length >= 3) {
lines[0] = name.substring(0, 255);
molblock = lines.join('\n');
}
document.getElementById("molblock").textContent = molblock;
document.getElementById("smiles").textContent = m.get_smiles();
const inchi = m.get_inchi();
document.getElementById("inchi").textContent = inchi;
document.getElementById("inchikey").textContent = rdkitModule.get_inchikey_for_inchi(inchi);
const d = JSON.parse(m.get_descriptors());
const props = [
["MW", d.amw.toFixed(2)],
["cLogP", d.CrippenClogP.toFixed(2)],
["TPSA", d.tpsa.toFixed(2)],
["HBD", d.NumHBD],
["HBA", d.NumHBA],
["RotB", d.NumRotatableBonds]
];
document.getElementById("props").innerHTML = "";
props.forEach(([k, v]) => {
document.getElementById("props").insertAdjacentHTML(
"beforeend",
`<tr><td class="key">${k}</td><td class="value">${v}</td></tr>`
);
});
const lipinski =
d.amw <= 500 &&
d.CrippenClogP <= 5 &&
d.NumHBD <= 5 &&
d.NumHBA <= 10;
const veber =
d.tpsa <= 140 &&
d.NumRotatableBonds <= 10;
document.getElementById("rules").innerHTML = `
<tr><td class="key">Lipinski</td><td class="value"><span class="result-badge ${lipinski?'pass':'fail'}">${lipinski?'Pass':'Fail'}</span></td></tr>
<tr><td class="key">Veber</td><td class="value"><span class="result-badge ${veber?'pass':'fail'}">${veber?'Pass':'Fail'}</span></td></tr>
`;
const moreProps = [
["Exact MW", d.exactmw.toFixed(2)],
["Heavy Atoms", d.NumHeavyAtoms],
["Heteroatoms", d.NumHeteroatoms],
["Total Rings", d.NumRings],
["Aromatic Rings", d.NumAromaticRings],
["Aliphatic Rings", d.NumAliphaticRings],
["Fsp3", d.FractionCSP3.toFixed(3)],
["Labute ASA", d.labuteASA.toFixed(2)]
];
document.getElementById("moreProps").innerHTML = "";
moreProps.forEach(([k, v]) => {
document.getElementById("moreProps").insertAdjacentHTML(
"beforeend",
`<tr><td class="key">${k}</td><td class="value">${v}</td></tr>`
);
});
const egan = d.tpsa <= 132;
const ghose =
d.amw >= 160 && d.amw <= 480 &&
d.CrippenClogP >= -0.4 && d.CrippenClogP <= 5.6 &&
d.NumRings >= 1 && d.NumRings <= 5 &&
d.NumAtoms >= 20 && d.NumAtoms <= 70 &&
d.NumHeteroatoms >= 2 && d.NumHeteroatoms <= 15;
const mce18 =
d.amw <= 450 &&
d.CrippenClogP <= 5.3 &&
d.tpsa <= 131 &&
d.NumHBD <= 3 &&
d.NumHBA <= 6 &&
d.NumRotatableBonds <= 9;
const reos =
d.CrippenClogP > 0 && d.CrippenClogP < 5 &&
d.amw < 500 &&
d.NumHBD < 4 &&
d.NumHBA < 9;
const alertHighLogP = d.CrippenClogP > 5;
const alertHighTPSA = d.tpsa > 140;
const alertTooFlexible = d.NumRotatableBonds > 10;
const alertLowFsp3 = d.FractionCSP3 < 0.25;
const alertTooManyRings = d.NumRings > 5;
const alertStereo = d.NumAtomStereoCenters > 3;
document.getElementById("moreRules").innerHTML = `
<tr><td class="key">Egan's Rule</td><td class="value"><span class="result-badge ${egan?'pass':'fail'}">${egan?'Pass':'Fail'}</span></td></tr>
<tr><td class="key">Ghose Filter</td><td class="value"><span class="result-badge ${ghose?'pass':'fail'}">${ghose?'Pass':'Fail'}</span></td></tr>
<tr><td class="key">MCE-18 Filter</td><td class="value"><span class="result-badge ${mce18?'pass':'fail'}">${mce18?'Pass':'Fail'}</span></td></tr>
<tr><td class="key">REOS Filter</td><td class="value"><span class="result-badge ${reos?'pass':'fail'}">${reos?'Pass':'Fail'}</span></td></tr>
<tr><td class="key" colspan="2" style="background:#fef3c7; padding: 4px;"><strong>Property Alerts</strong></td></tr>
<tr><td class="key">High LogP (>5)</td><td class="value"><span class="result-badge ${alertHighLogP?'fail':'pass'}">${alertHighLogP?'Alert':'OK'}</span></td></tr>
<tr><td class="key">High TPSA (>140)</td><td class="value"><span class="result-badge ${alertHighTPSA?'fail':'pass'}">${alertHighTPSA?'Alert':'OK'}</span></td></tr>
<tr><td class="key">Too Flexible (>10)</td><td class="value"><span class="result-badge ${alertTooFlexible?'fail':'pass'}">${alertTooFlexible?'Alert':'OK'}</span></td></tr>
<tr><td class="key">Low Fsp3 (<0.25)</td><td class="value"><span class="result-badge ${alertLowFsp3?'fail':'pass'}">${alertLowFsp3?'Alert':'OK'}</span></td></tr>
<tr><td class="key">Too Many Rings (>5)</td><td class="value"><span class="result-badge ${alertTooManyRings?'fail':'pass'}">${alertTooManyRings?'Alert':'OK'}</span></td></tr>
<tr><td class="key">Complex Stereo (>3)</td><td class="value"><span class="result-badge ${alertStereo?'fail':'pass'}">${alertStereo?'Alert':'OK'}</span></td></tr>
`;
}
function copy(id) {
const text = document.getElementById(id).textContent;
navigator.clipboard.writeText(text);
const button = document.querySelector(`button[onclick="copy('${id}')"]`);
if (button) {
const originalText = button.textContent;
button.classList.add('copied');
button.textContent = 'Copied!';
setTimeout(() => {
button.textContent = originalText;
button.classList.remove('copied');
}, 1500);
}
}
function downloadSDF() {
const molblock = document.getElementById("molblock").textContent;
const name = document.getElementById("name").textContent;
const sdf = molblock + "$$$$";
const a = document.createElement("a");
a.href = URL.createObjectURL(new Blob([sdf], {type:"chemical/x-mdl-molfile"}));
const safeName = name.replace(/[^a-zA-Z0-9_-]/g, '_').substring(0, 100);
a.download = `${safeName}.sdf`;
a.click();
}
function setURL(smiles, name) {
const data = JSON.stringify({smiles, name});
location.hash = "mol=" + btoa(data);
}
function loadFromURL() {
if (!location.hash.startsWith("#mol=")) return;
const data = JSON.parse(atob(location.hash.slice(5)));
let inputValue = data.smiles;
if (data.name) {
inputValue = data.smiles + " " + data.name;
}
document.getElementById("input").value = inputValue;
process(false);
}
function copyShareLink() {
navigator.clipboard.writeText(location.href);
const btn = document.querySelector("button[onclick='copyShareLink()']");
const originalText = btn.textContent;
btn.classList.add('copied');
btn.textContent = 'Copied!';
setTimeout(() => {
btn.textContent = originalText;
btn.classList.remove('copied');
}, 1500);
}
function downloadSVG() {
const s = document.querySelector("#svg svg");
const svgContent = addSVGWrapper(s.outerHTML);
const name = document.getElementById("name").textContent;
const a = document.createElement("a");
a.href = URL.createObjectURL(new Blob([svgContent], {type:"image/svg+xml"}));
const safeName = name.replace(/[^a-zA-Z0-9_-]/g, '_').substring(0, 100);
a.download = `${safeName}.svg`;