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Merge pull request #7 from acceleratedscience/wip
Wip
2 parents 4a7f691 + f797f66 commit 36d85b2

12 files changed

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‎README.md‎

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<!-- Describe build process and post build script to rename index.html -->
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# OpenAD GUI
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_Open Accelerated Discovery Graphical User Interface_

‎index-build.html‎

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<!doctype html>
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<html lang="en">
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<head>
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<base href="/__BASE_PATH__/" />
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<script>
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window.dynamicBasePath = '/__BASE_PATH__/' // Vue router links
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</script>
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<meta charset="UTF-8" />
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<link rel="icon" href="favicon.ico" />
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<meta name="viewport" content="width=device-width, initial-scale=1.0" />
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<script src="rdkit/RDKit_minimal.js"></script>
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<title>OMGUI</title>
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</head>
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<body>
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<div id="app"></div>
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<script type="module" src="src/main.ts"></script>
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</body>
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</html>

‎index.html‎

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<!doctype html>
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<html lang="en">
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<head>
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<base href="/__BASE_PATH__/" />
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<base href="" />
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<script>
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window.dynamicBasePath = '/__BASE_PATH__/' // Vue router links
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window.dynamicBasePath = '' // Vue router links
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</script>
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<meta charset="UTF-8" />
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<link rel="icon" href="favicon.ico" />

‎package.json‎

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"type": "module",
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"scripts": {
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"dev": "vite",
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"build": "run-p type-check build-vite",
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"build": "run-p type-check build-vite && mv dist/index-build.html dist/index.html",
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"build-vite": "vite build",
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"preview": "vite preview",
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"test:unit": "vitest",

‎src/App.vue‎

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@@ -120,7 +120,7 @@ const isRawPath = computed(() => {
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// Store the name of your current workspace.
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if (fileSystemApi) {
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fileSystemApi.getWorkspace().then((result: { data: string; status: number; statusText: string }) => {
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fileSystemApi.getWorkspaceName().then((result: { data: string; status: number; statusText: string }) => {
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if (result.status != 200) {
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console.error('Failed to get workspace name:', result.statusText)
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return

‎src/api/segments/FileSystemApi.ts‎

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//
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//
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// Get the list of workspaces.
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// Get the list of workspaces
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getWorkspaces() {
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return this.apiClient.get('/get-workspaces')
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}
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// Get the name of the active workspace.
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getWorkspace() {
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return this.apiClient.get('/get-workspace')
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// Get the name of the active workspace
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getWorkspaceName() {
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return this.apiClient.get('/get-workspace-name')
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}
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setWorkspace(workspace: string) {
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return this.apiClient.post('/set-workspace', { workspace })
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}
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// Get list of files in workspace or workspace directory.
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getWorkspaceFiles(path: string = '') {
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return this.apiClient.post('/get-workspace-files', { path })
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// Get list of files in workspace directory
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getFiles(path: string = '') {
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return this.apiClient.post('/get-files', { path })
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}
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// Get file content from path.
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// Get file content from path
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getFile(path: string = '', query: LocationQuery = {}) {
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return this.apiClient.post('/get-file', { path, query })
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}
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// Open a file in its OS application.
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// Open a file in its OS application
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openFileOS(path_absolute: string = '') {
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return this.apiClient.post('/open-file-os', { path_absolute })
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}
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// Delete a file.
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// Delete a file
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deleteFile(path_absolute: string = '') {
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return this.apiClient.post('/delete-file', { path_absolute })
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}

‎src/assets/main.scss‎

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*/
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// Code
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span.code {
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code,
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span.code { // todo: get rid of span.code and use code blocks instead
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background: $extra-soft-bg;
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border: solid 1px $black-10;
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border-radius: 2px;
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padding: 0 5px;
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font-family: 'IBM Plex Mono', monospace;
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font-style: normal;
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}
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code.block {
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display: block;
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padding: 10px 5px;
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white-space: pre-wrap;
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}
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/**
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* Settings Panel

‎src/components/TheNav.vue‎

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<template>
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<nav :class="{ inverse }">
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<div class="brand">
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<div class="main">% OpenAD</div>
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<div class="main">omgui</div>
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<!-- <div class="title">Workspace</div> -->
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</div>
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<div class="filler"></div>

‎src/pages/MoleculeWorkingSet.vue‎

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<template v-else>
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<template v-if="empty">
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<p>You haven't saved any molecules yet.</p>
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<p>To add molecules to your working set, click the bookmark icon on a molecule, or run in your terminal:</p>
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<span class="code" style="margin-top: 8px; display: inline-block">add molecule &lt;identifier&gt;</span><br />
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<p>To add molecules to your working set, click the <BaseIcon icon="icn-bookmark" style="margin-bottom: -4px" /> bookmark icon on a molecule, or run:</p>
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<code class="block">
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import omgui<br>
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<br>
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omgui.add_mol(&lt;identifier&gt;)
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</code>
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</template>
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<div v-else id="about-msg">
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This is your working set of molecules, it is cleared at the end of your session.<br />
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const query = molGridStore._setUrlQuery()
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apiFetch(moleculesApi.getMolset_mws(query), {
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onSuccess: (data) => {
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if (data == 'empty') {
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console.log(data)
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if (!data) {
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empty.value = true
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} else {
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molGridStore.setMolset(data)
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#about-msg {
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margin-bottom: 16px;
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}
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code.block {
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margin-top: 20px;
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max-width: 400px;
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}
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</style>

‎src/viewers/FileBrowser.vue‎

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// Return structured content of a directory.
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async function fetchWorkspaceFiles(path = '') {
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if (!fileSystemApi) return
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const { status, data, statusText } = await fileSystemApi.getWorkspaceFiles(path)
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const { status, data, statusText } = await fileSystemApi.getFiles(path)
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if (status !== 200) {
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console.error(statusText)
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return

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