npm - molstar - Versions diffs - 3.2.0 → 3.4.0 - Mend

molstar 3.2.0 → 3.4.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (2448) hide show

package/lib/apps/docking-viewer/index.html CHANGED Viewed

@@ -1,37 +1,37 @@
-<!DOCTYPE html>
-<html lang="en">
-    <head>
-        <meta charset="utf-8" />
-        <meta name="viewport" content="width=device-width, user-scalable=no, minimum-scale=1.0, maximum-scale=1.0">
-        <title>Mol* Docking Viewer</title>
-        <style>
-            #app {
-                position: absolute;
-                left: 100px;
-                top: 100px;
-                width: 800px;
-                height: 600px;
-            }
-        </style>
-        <link rel="stylesheet" type="text/css" href="molstar.css" />
-    </head>
-    <body>
-        <div id="app"></div>
-        <script type="text/javascript" src="./molstar.js"></script>
-        <script type="text/javascript">
-            function getParam(name, regex) {
-                var r = new RegExp(name + '=' + '(' + regex + ')[&]?', 'i');
-                return decodeURIComponent(((window.location.search || '').match(r) || [])[1] || '');
-            }
-            var pdbqt = getParam('pdbqt', '[^&]+').trim() || '../../examples/ace2.pdbqt';
-            var mol2 = getParam('mol2', '[^&]+').trim() || '../../examples/ace2-hit.mol2';
-            DockingViewer.create('app', [0x33DD22, 0x1133EE], true).then(viewer => {
-                viewer.loadStructuresFromUrlsAndMerge([
-                    { url: pdbqt, format: 'pdbqt' },
-                    { url: mol2, format: 'mol2' }
-                ]);
-            });
-        </script>
-    </body>
+<!DOCTYPE html>
+<html lang="en">
+    <head>
+        <meta charset="utf-8" />
+        <meta name="viewport" content="width=device-width, user-scalable=no, minimum-scale=1.0, maximum-scale=1.0">
+        <title>Mol* Docking Viewer</title>
+        <style>
+            #app {
+                position: absolute;
+                left: 100px;
+                top: 100px;
+                width: 800px;
+                height: 600px;
+            }
+        </style>
+        <link rel="stylesheet" type="text/css" href="molstar.css" />
+    </head>
+    <body>
+        <div id="app"></div>
+        <script type="text/javascript" src="./molstar.js"></script>
+        <script type="text/javascript">
+            function getParam(name, regex) {
+                var r = new RegExp(name + '=' + '(' + regex + ')[&]?', 'i');
+                return decodeURIComponent(((window.location.search || '').match(r) || [])[1] || '');
+            }
+            var pdbqt = getParam('pdbqt', '[^&]+').trim() || '../../examples/ace2.pdbqt';
+            var mol2 = getParam('mol2', '[^&]+').trim() || '../../examples/ace2-hit.mol2';
+            DockingViewer.create('app', [0x33DD22, 0x1133EE], true).then(viewer => {
+                viewer.loadStructuresFromUrlsAndMerge([
+                    { url: pdbqt, format: 'pdbqt' },
+                    { url: mol2, format: 'mol2' }
+                ]);
+            });
+        </script>
+    </body>
 </html>

package/lib/apps/docking-viewer/index.js CHANGED Viewed

@@ -244,4 +244,3 @@ var MergeStructures = PluginStateTransform.BuiltIn({
     }
 });
 window.DockingViewer = Viewer;
-//# sourceMappingURL=index.js.map

package/lib/apps/docking-viewer/viewport.js CHANGED Viewed

@@ -31,10 +31,11 @@ function occlusionStyle(plugin) {
     return PluginCommands.Canvas3D.SetSettings(plugin, { settings: {
             renderer: __assign({}, plugin.canvas3d.props.renderer),
             postprocessing: __assign(__assign({}, plugin.canvas3d.props.postprocessing), { occlusion: { name: 'on', params: {
-                        samples: 64,
-                        radius: 8,
-                        bias: 1.0,
-                        blurKernelSize: 13
+                        bias: 0.8,
+                        blurKernelSize: 15,
+                        radius: 5,
+                        samples: 32,
+                        resolutionScale: 1
                     } }, outline: { name: 'on', params: {
                         scale: 1.0,
                         threshold: 0.33,
@@ -315,9 +316,8 @@ var ViewportComponent = /** @class */ (function (_super) {
     ViewportComponent.prototype.render = function () {
         var _a, _b;
         var VPControls = ((_b = (_a = this.plugin.spec.components) === null || _a === void 0 ? void 0 : _a.viewport) === null || _b === void 0 ? void 0 : _b.controls) || ViewportControls;
-        return _jsxs(_Fragment, { children: [_jsx(Viewport, {}, void 0), this.showButtons && _jsxs("div", __assign({ className: 'msp-viewport-top-left-controls' }, { children: [_jsx("div", __assign({ style: { marginBottom: '4px' } }, { children: _jsx(Button, __assign({ onClick: this.structurePreset }, { children: "Structure" }), void 0) }), void 0), _jsx("div", __assign({ style: { marginBottom: '4px' } }, { children: _jsx(Button, __assign({ onClick: this.illustrativePreset }, { children: "Illustrative" }), void 0) }), void 0), _jsx("div", __assign({ style: { marginBottom: '4px' } }, { children: _jsx(Button, __assign({ onClick: this.surfacePreset }, { children: "Surface" }), void 0) }), void 0), _jsx("div", __assign({ style: { marginBottom: '4px' } }, { children: _jsx(Button, __assign({ onClick: this.interactionsPreset }, { children: "Interactions" }), void 0) }), void 0)] }), void 0), _jsx(VPControls, {}, void 0), _jsx(BackgroundTaskProgress, {}, void 0), _jsxs("div", __assign({ className: 'msp-highlight-toast-wrapper' }, { children: [_jsx(LociLabels, {}, void 0), _jsx(Toasts, {}, void 0)] }), void 0)] }, void 0);
+        return _jsxs(_Fragment, { children: [_jsx(Viewport, {}), this.showButtons && _jsxs("div", __assign({ className: 'msp-viewport-top-left-controls' }, { children: [_jsx("div", __assign({ style: { marginBottom: '4px' } }, { children: _jsx(Button, __assign({ onClick: this.structurePreset }, { children: "Structure" })) })), _jsx("div", __assign({ style: { marginBottom: '4px' } }, { children: _jsx(Button, __assign({ onClick: this.illustrativePreset }, { children: "Illustrative" })) })), _jsx("div", __assign({ style: { marginBottom: '4px' } }, { children: _jsx(Button, __assign({ onClick: this.surfacePreset }, { children: "Surface" })) })), _jsx("div", __assign({ style: { marginBottom: '4px' } }, { children: _jsx(Button, __assign({ onClick: this.interactionsPreset }, { children: "Interactions" })) }))] })), _jsx(VPControls, {}), _jsx(BackgroundTaskProgress, {}), _jsxs("div", __assign({ className: 'msp-highlight-toast-wrapper' }, { children: [_jsx(LociLabels, {}), _jsx(Toasts, {})] }))] });
     };
     return ViewportComponent;
 }(PluginUIComponent));
 export { ViewportComponent };
-//# sourceMappingURL=viewport.js.map

package/lib/apps/viewer/app.d.ts CHANGED Viewed

@@ -7,7 +7,8 @@
 import { PresetTrajectoryHierarchy } from '../../mol-plugin-state/builder/structure/hierarchy-preset';
 import { StructureRepresentationPresetProvider } from '../../mol-plugin-state/builder/structure/representation-preset';
 import { DataFormatProvider } from '../../mol-plugin-state/formats/provider';
-import { BuildInStructureFormat } from '../../mol-plugin-state/formats/structure';
+import { BuiltInTopologyFormat } from '../../mol-plugin-state/formats/topology';
+import { BuiltInCoordinatesFormat } from '../../mol-plugin-state/formats/coordinates';
 import { BuiltInTrajectoryFormat } from '../../mol-plugin-state/formats/trajectory';
 import { BuildInVolumeFormat } from '../../mol-plugin-state/formats/volume';
 import { PluginStateObject } from '../../mol-plugin-state/objects';
@@ -21,7 +22,7 @@ export { PLUGIN_VERSION as version } from '../../mol-plugin/version';
 export { setDebugMode, setProductionMode } from '../../mol-util/debug';
 declare const DefaultViewerOptions: {
     customFormats: [string, DataFormatProvider<any, any, any>][];
-    extensions: ("cellpack" | "g3d" | "geo-export" | "model-export" | "mp4-export" | "pdbe-structure-quality-report" | "dnatco-confal-pyramids" | "rcsb-assembly-symmetry" | "rcsb-validation-report" | "anvil-membrane-orientation" | "ma-quality-assessment")[];
+    extensions: ("cellpack" | "g3d" | "geo-export" | "model-export" | "mp4-export" | "pdbe-structure-quality-report" | "zenodo-import" | "dnatco-confal-pyramids" | "rcsb-assembly-symmetry" | "rcsb-validation-report" | "anvil-membrane-orientation" | "ma-quality-assessment")[];
     layoutIsExpanded: boolean;
     layoutShowControls: boolean;
     layoutShowRemoteState: boolean;
@@ -179,23 +180,23 @@ export interface LoadTrajectoryParams {
     } | {
         kind: 'topology-url';
         url: string;
-        format: BuildInStructureFormat;
+        format: BuiltInTopologyFormat;
         isBinary?: boolean;
     } | {
         kind: 'topology-data';
         data: string | number[] | ArrayBuffer | Uint8Array;
-        format: BuildInStructureFormat;
+        format: BuiltInTopologyFormat;
     };
     modelLabel?: string;
     coordinates: {
         kind: 'coordinates-url';
         url: string;
-        format: BuildInStructureFormat;
+        format: BuiltInCoordinatesFormat;
         isBinary?: boolean;
     } | {
         kind: 'coordinates-data';
         data: string | number[] | ArrayBuffer | Uint8Array;
-        format: BuildInStructureFormat;
+        format: BuiltInCoordinatesFormat;
     };
     coordinatesLabel?: string;
     preset?: keyof PresetTrajectoryHierarchy;

package/lib/apps/viewer/app.js CHANGED Viewed

@@ -17,6 +17,7 @@ import { ModelExport } from '../../extensions/model-export';
 import { Mp4Export } from '../../extensions/mp4-export';
 import { PDBeStructureQualityReport } from '../../extensions/pdbe';
 import { RCSBAssemblySymmetry, RCSBValidationReport } from '../../extensions/rcsb';
+import { ZenodoImport } from '../../extensions/zenodo';
 import { Volume } from '../../mol-model/volume';
 import { DownloadStructure, PdbDownloadProvider } from '../../mol-plugin-state/actions/structure';
 import { DownloadDensity } from '../../mol-plugin-state/actions/volume';
@@ -50,6 +51,7 @@ var Extensions = {
     'mp4-export': PluginSpec.Behavior(Mp4Export),
     'geo-export': PluginSpec.Behavior(GeometryExport),
     'ma-quality-assessment': PluginSpec.Behavior(MAQualityAssessment),
+    'zenodo-import': PluginSpec.Behavior(ZenodoImport),
 };
 var DefaultViewerOptions = {
     customFormats: CustomFormats,
@@ -525,4 +527,3 @@ export var ViewerAutoPreset = StructureRepresentationPresetProvider({
         });
     }
 });
-//# sourceMappingURL=app.js.map

package/lib/apps/viewer/embedded.html CHANGED Viewed

@@ -1,44 +1,44 @@
-<!DOCTYPE html>
-<html lang="en">
-    <head>
-        <meta charset="utf-8" />
-        <meta name="viewport" content="width=device-width, user-scalable=no, minimum-scale=1.0, maximum-scale=1.0">
-        <link rel="icon" href="./favicon.ico" type="image/x-icon">
-        <title>Embedded Mol* Viewer</title>
-        <style>
-            #app {
-                position: absolute;
-                left: 100px;
-                top: 100px;
-                width: 800px;
-                height: 600px;
-            }
-        </style>
-        <link rel="stylesheet" type="text/css" href="molstar.css" />
-    </head>
-    <body>
-        <div id="app"></div>
-        <script type="text/javascript" src="./molstar.js"></script>
-        <script type="text/javascript">
-            molstar.Viewer.create('app', {
-                layoutIsExpanded: true,
-                layoutShowControls: false,
-                layoutShowRemoteState: false,
-                layoutShowSequence: true,
-                layoutShowLog: false,
-                layoutShowLeftPanel: true,
-                viewportShowExpand: true,
-                viewportShowSelectionMode: false,
-                viewportShowAnimation: false,
-                pdbProvider: 'rcsb',
-                emdbProvider: 'rcsb',
-            }).then(viewer => {
-                viewer.loadPdb('7bv2');
-                viewer.loadEmdb('EMD-30210', { detail: 6 });
-                // viewer.loadAllModelsOrAssemblyFromUrl('https://cs.litemol.org/5ire/full', 'mmcif', false, { representationParams: { theme: { globalName: 'operator-name' } } })
-            });
-        </script>
-    </body>
+<!DOCTYPE html>
+<html lang="en">
+    <head>
+        <meta charset="utf-8" />
+        <meta name="viewport" content="width=device-width, user-scalable=no, minimum-scale=1.0, maximum-scale=1.0">
+        <link rel="icon" href="./favicon.ico" type="image/x-icon">
+        <title>Embedded Mol* Viewer</title>
+        <style>
+            #app {
+                position: absolute;
+                left: 100px;
+                top: 100px;
+                width: 800px;
+                height: 600px;
+            }
+        </style>
+        <link rel="stylesheet" type="text/css" href="molstar.css" />
+    </head>
+    <body>
+        <div id="app"></div>
+        <script type="text/javascript" src="./molstar.js"></script>
+        <script type="text/javascript">
+            molstar.Viewer.create('app', {
+                layoutIsExpanded: true,
+                layoutShowControls: false,
+                layoutShowRemoteState: false,
+                layoutShowSequence: true,
+                layoutShowLog: false,
+                layoutShowLeftPanel: true,
+                viewportShowExpand: true,
+                viewportShowSelectionMode: false,
+                viewportShowAnimation: false,
+                pdbProvider: 'rcsb',
+                emdbProvider: 'rcsb',
+            }).then(viewer => {
+                viewer.loadPdb('7bv2');
+                viewer.loadEmdb('EMD-30210', { detail: 6 });
+                // viewer.loadAllModelsOrAssemblyFromUrl('https://cs.litemol.org/5ire/full', 'mmcif', false, { representationParams: { theme: { globalName: 'operator-name' } } })
+            });
+        </script>
+    </body>
 </html>

package/lib/apps/viewer/index.html CHANGED Viewed

@@ -1,107 +1,107 @@
-<!DOCTYPE html>
-<html lang="en">
-    <head>
-        <meta charset="utf-8" />
-        <meta name="viewport" content="width=device-width, user-scalable=no, minimum-scale=1.0, maximum-scale=1.0">
-        <link rel="icon" href="./favicon.ico" type="image/x-icon">
-        <title>Mol* Viewer</title>
-        <style>
-            * {
-                margin: 0;
-                padding: 0;
-                box-sizing: border-box;
-            }
-            html, body {
-                width: 100%;
-                height: 100%;
-                overflow: hidden;
-            }
-            hr {
-                margin: 10px;
-            }
-            h1, h2, h3, h4, h5 {
-                margin-top: 5px;
-                margin-bottom: 3px;
-            }
-            button {
-                padding: 2px;
-            }
-            #app {
-                position: absolute;
-                left: 100px;
-                top: 100px;
-                width: 800px;
-                height: 600px;
-            }
-        </style>
-        <link rel="stylesheet" type="text/css" href="molstar.css" />
-    </head>
-    <body>
-        <div id="app"></div>
-        <script type="text/javascript" src="./molstar.js"></script>
-        <script type="text/javascript">
-            function getParam(name, regex) {
-                var r = new RegExp(name + '=' + '(' + regex + ')[&]?', 'i');
-                return decodeURIComponent(((window.location.search || '').match(r) || [])[1] || '');
-            }
-            var debugMode = getParam('debug-mode', '[^&]+').trim() === '1';
-            if (debugMode) molstar.setDebugMode(debugMode, debugMode);
-            var hideControls = getParam('hide-controls', '[^&]+').trim() === '1';
-            var collapseLeftPanel = getParam('collapse-left-panel', '[^&]+').trim() === '1';
-            var pdbProvider = getParam('pdb-provider', '[^&]+').trim().toLowerCase();
-            var emdbProvider = getParam('emdb-provider', '[^&]+').trim().toLowerCase();
-            var mapProvider = getParam('map-provider', '[^&]+').trim().toLowerCase();
-            var pixelScale = getParam('pixel-scale', '[^&]+').trim();
-            var pickScale = getParam('pick-scale', '[^&]+').trim();
-            var pickPadding = getParam('pick-padding', '[^&]+').trim();
-            var disableWboit = getParam('disable-wboit', '[^&]+').trim() === '1';
-            var preferWebgl1 = getParam('prefer-webgl1', '[^&]+').trim() === '1' || void 0;
-            molstar.Viewer.create('app', {
-                layoutShowControls: !hideControls,
-                viewportShowExpand: false,
-                collapseLeftPanel: collapseLeftPanel,
-                pdbProvider: pdbProvider || 'pdbe',
-                emdbProvider: emdbProvider || 'pdbe',
-                volumeStreamingServer: (mapProvider || 'pdbe') === 'rcsb'
-                    ? 'https://maps.rcsb.org'
-                    : 'https://www.ebi.ac.uk/pdbe/densities',
-                pixelScale: parseFloat(pixelScale) || 1,
-                pickScale: parseFloat(pickScale) || 0.25,
-                pickPadding: isNaN(parseFloat(pickPadding)) ? 1 : parseFloat(pickPadding),
-                enableWboit: disableWboit ? true : void 0, // use default value if disable-wboit is not set
-                preferWebgl1: preferWebgl1,
-            }).then(viewer => {
-                var snapshotId = getParam('snapshot-id', '[^&]+').trim();
-                if (snapshotId) viewer.setRemoteSnapshot(snapshotId);
-                var snapshotUrl = getParam('snapshot-url', '[^&]+').trim();
-                var snapshotUrlType = getParam('snapshot-url-type', '[^&]+').toLowerCase().trim() || 'molj';
-                if (snapshotUrl && snapshotUrlType) viewer.loadSnapshotFromUrl(snapshotUrl, snapshotUrlType);
-                var structureUrl = getParam('structure-url', '[^&]+').trim();
-                var structureUrlFormat = getParam('structure-url-format', '[a-z]+').toLowerCase().trim();
-                var structureUrlIsBinary = getParam('structure-url-is-binary', '[^&]+').trim() === '1';
-                if (structureUrl) viewer.loadStructureFromUrl(structureUrl, structureUrlFormat, structureUrlIsBinary);
-                var pdb = getParam('pdb', '[^&]+').trim();
-                if (pdb) viewer.loadPdb(pdb);
-                var pdbDev = getParam('pdb-dev', '[^&]+').trim();
-                if (pdbDev) viewer.loadPdbDev(pdbDev);
-                var emdb = getParam('emdb', '[^&]+').trim();
-                if (emdb) viewer.loadEmdb(emdb);
-                var afdb = getParam('afdb', '[^&]+').trim();
-                if (afdb) viewer.loadAlphaFoldDb(afdb);
-                var modelArchive = getParam('model-archive', '[^&]+').trim();
-                if (modelArchive) viewer.loadModelArchive(modelArchive);
-            });
-        </script>
-        <!-- __MOLSTAR_ANALYTICS__ -->
-    </body>
+<!DOCTYPE html>
+<html lang="en">
+    <head>
+        <meta charset="utf-8" />
+        <meta name="viewport" content="width=device-width, user-scalable=no, minimum-scale=1.0, maximum-scale=1.0">
+        <link rel="icon" href="./favicon.ico" type="image/x-icon">
+        <title>Mol* Viewer</title>
+        <style>
+            * {
+                margin: 0;
+                padding: 0;
+                box-sizing: border-box;
+            }
+            html, body {
+                width: 100%;
+                height: 100%;
+                overflow: hidden;
+            }
+            hr {
+                margin: 10px;
+            }
+            h1, h2, h3, h4, h5 {
+                margin-top: 5px;
+                margin-bottom: 3px;
+            }
+            button {
+                padding: 2px;
+            }
+            #app {
+                position: absolute;
+                left: 100px;
+                top: 100px;
+                width: 800px;
+                height: 600px;
+            }
+        </style>
+        <link rel="stylesheet" type="text/css" href="molstar.css" />
+    </head>
+    <body>
+        <div id="app"></div>
+        <script type="text/javascript" src="./molstar.js"></script>
+        <script type="text/javascript">
+            function getParam(name, regex) {
+                var r = new RegExp(name + '=' + '(' + regex + ')[&]?', 'i');
+                return decodeURIComponent(((window.location.search || '').match(r) || [])[1] || '');
+            }
+            var debugMode = getParam('debug-mode', '[^&]+').trim() === '1';
+            if (debugMode) molstar.setDebugMode(debugMode, debugMode);
+            var hideControls = getParam('hide-controls', '[^&]+').trim() === '1';
+            var collapseLeftPanel = getParam('collapse-left-panel', '[^&]+').trim() === '1';
+            var pdbProvider = getParam('pdb-provider', '[^&]+').trim().toLowerCase();
+            var emdbProvider = getParam('emdb-provider', '[^&]+').trim().toLowerCase();
+            var mapProvider = getParam('map-provider', '[^&]+').trim().toLowerCase();
+            var pixelScale = getParam('pixel-scale', '[^&]+').trim();
+            var pickScale = getParam('pick-scale', '[^&]+').trim();
+            var pickPadding = getParam('pick-padding', '[^&]+').trim();
+            var disableWboit = getParam('disable-wboit', '[^&]+').trim() === '1';
+            var preferWebgl1 = getParam('prefer-webgl1', '[^&]+').trim() === '1' || void 0;
+            molstar.Viewer.create('app', {
+                layoutShowControls: !hideControls,
+                viewportShowExpand: false,
+                collapseLeftPanel: collapseLeftPanel,
+                pdbProvider: pdbProvider || 'pdbe',
+                emdbProvider: emdbProvider || 'pdbe',
+                volumeStreamingServer: (mapProvider || 'pdbe') === 'rcsb'
+                    ? 'https://maps.rcsb.org'
+                    : 'https://www.ebi.ac.uk/pdbe/densities',
+                pixelScale: parseFloat(pixelScale) || 1,
+                pickScale: parseFloat(pickScale) || 0.25,
+                pickPadding: isNaN(parseFloat(pickPadding)) ? 1 : parseFloat(pickPadding),
+                enableWboit: disableWboit ? true : void 0, // use default value if disable-wboit is not set
+                preferWebgl1: preferWebgl1,
+            }).then(viewer => {
+                var snapshotId = getParam('snapshot-id', '[^&]+').trim();
+                if (snapshotId) viewer.setRemoteSnapshot(snapshotId);
+                var snapshotUrl = getParam('snapshot-url', '[^&]+').trim();
+                var snapshotUrlType = getParam('snapshot-url-type', '[^&]+').toLowerCase().trim() || 'molj';
+                if (snapshotUrl && snapshotUrlType) viewer.loadSnapshotFromUrl(snapshotUrl, snapshotUrlType);
+                var structureUrl = getParam('structure-url', '[^&]+').trim();
+                var structureUrlFormat = getParam('structure-url-format', '[a-z]+').toLowerCase().trim();
+                var structureUrlIsBinary = getParam('structure-url-is-binary', '[^&]+').trim() === '1';
+                if (structureUrl) viewer.loadStructureFromUrl(structureUrl, structureUrlFormat, structureUrlIsBinary);
+                var pdb = getParam('pdb', '[^&]+').trim();
+                if (pdb) viewer.loadPdb(pdb);
+                var pdbDev = getParam('pdb-dev', '[^&]+').trim();
+                if (pdbDev) viewer.loadPdbDev(pdbDev);
+                var emdb = getParam('emdb', '[^&]+').trim();
+                if (emdb) viewer.loadEmdb(emdb);
+                var afdb = getParam('afdb', '[^&]+').trim();
+                if (afdb) viewer.loadAlphaFoldDb(afdb);
+                var modelArchive = getParam('model-archive', '[^&]+').trim();
+                if (modelArchive) viewer.loadModelArchive(modelArchive);
+            });
+        </script>
+        <!-- __MOLSTAR_ANALYTICS__ -->
+    </body>
 </html>

package/lib/apps/viewer/index.js CHANGED Viewed

@@ -9,4 +9,3 @@ import './favicon.ico';
 import './index.html';
 require('mol-plugin-ui/skin/light.scss');
 export * from './app';
-//# sourceMappingURL=index.js.map

package/lib/cli/chem-comp-dict/create-ions.js CHANGED Viewed

@@ -63,4 +63,3 @@ parser.add_argument('--forceDownload', '-f', {
 });
 var args = parser.parse_args();
 run(args.out, args.forceDownload);
-//# sourceMappingURL=create-ions.js.map

package/lib/cli/chem-comp-dict/create-saccharides.d.ts ADDED Viewed

@@ -0,0 +1,7 @@
+#!/usr/bin/env node
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+export {};

package/lib/cli/chem-comp-dict/create-saccharides.js ADDED Viewed

@@ -0,0 +1,67 @@
+#!/usr/bin/env node
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+import { __awaiter, __generator } from "tslib";
+import * as argparse from 'argparse';
+import * as path from 'path';
+import util from 'util';
+import fs from 'fs';
+require('util.promisify').shim();
+var writeFile = util.promisify(fs.writeFile);
+import { ensureDataAvailable, readCCD } from './util';
+function extractSaccharideNames(ccd) {
+    var saccharideNames = [];
+    for (var k in ccd) {
+        var chem_comp = ccd[k].chem_comp;
+        var type = chem_comp.type.value(0).toUpperCase();
+        if (type.includes('SACCHARIDE')) {
+            saccharideNames.push(chem_comp.id.value(0));
+        }
+    }
+    // these are extra saccharides that don't have SACCHARIDE in their type
+    saccharideNames.push('UMQ', // UNDECYL-MALTOSIDE, via GlyFinder
+    'SQD');
+    return saccharideNames;
+}
+function writeSaccharideNamesFile(filePath, ionNames) {
+    var output = "/**\n * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.\n *\n * Code-generated ion names params file. Names extracted from CCD components.\n *\n * @author molstar/cli/chem-comp-dict/create-saccharides\n */\n\nexport const SaccharideNames = new Set(".concat(JSON.stringify(ionNames).replace(/"/g, "'").replace(/,/g, ', '), ");\n");
+    writeFile(filePath, output);
+}
+function run(out, forceDownload) {
+    if (forceDownload === void 0) { forceDownload = false; }
+    return __awaiter(this, void 0, void 0, function () {
+        var ccd, saccharideNames;
+        return __generator(this, function (_a) {
+            switch (_a.label) {
+                case 0: return [4 /*yield*/, ensureDataAvailable(forceDownload)];
+                case 1:
+                    _a.sent();
+                    return [4 /*yield*/, readCCD()];
+                case 2:
+                    ccd = _a.sent();
+                    saccharideNames = extractSaccharideNames(ccd);
+                    if (!fs.existsSync(path.dirname(out))) {
+                        fs.mkdirSync(path.dirname(out));
+                    }
+                    writeSaccharideNamesFile(out, saccharideNames);
+                    return [2 /*return*/];
+            }
+        });
+    });
+}
+var parser = new argparse.ArgumentParser({
+    add_help: true,
+    description: 'Extract and save SaccharideNames from CCD.'
+});
+parser.add_argument('out', {
+    help: 'Generated file output path.'
+});
+parser.add_argument('--forceDownload', '-f', {
+    action: 'store_true',
+    help: 'Force download of CCD and PVCD.'
+});
+var args = parser.parse_args();
+run(args.out, args.forceDownload);

package/lib/cli/chem-comp-dict/create-table.js CHANGED Viewed

@@ -277,4 +277,3 @@ parser.add_argument('--ccaOut', '-a', {
 });
 var args = parser.parse_args();
 run(args.out, args.binary, args.forceDownload, args.ccaOut);
-//# sourceMappingURL=create-table.js.map

package/lib/cli/chem-comp-dict/util.js CHANGED Viewed

@@ -132,4 +132,3 @@ var CCD_PATH = path.join(DATA_DIR, 'components.cif');
 var PVCD_PATH = path.join(DATA_DIR, 'aa-variants-v1.cif');
 var CCD_URL = 'http://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif';
 var PVCD_URL = 'http://ftp.wwpdb.org/pub/pdb/data/monomers/aa-variants-v1.cif';
-//# sourceMappingURL=util.js.map

package/lib/cli/cif2bcif/converter.js CHANGED Viewed

@@ -180,4 +180,3 @@ export function convert(path, asText, hints, filter) {
         });
     }); }).run(showProgress, 250);
 }
-//# sourceMappingURL=converter.js.map

package/lib/cli/cif2bcif/index.js CHANGED Viewed

@@ -76,4 +76,3 @@ var args = parser.parse_args();
 if (args) {
     run(args);
 }
-//# sourceMappingURL=index.js.map

package/lib/cli/cifschema/index.js CHANGED Viewed

@@ -392,4 +392,3 @@ if (args.name) {
         });
     }
 }
-//# sourceMappingURL=index.js.map

package/lib/cli/cifschema/util/cif-dic.js CHANGED Viewed

@@ -448,4 +448,3 @@ export function generateSchema(frames, imports) {
     });
     return { tables: tables, aliases: aliases };
 }
-//# sourceMappingURL=cif-dic.js.map

package/lib/cli/cifschema/util/generate.js CHANGED Viewed

@@ -151,4 +151,3 @@ export function generate(name, info, schema, fields, moldataImportPath, addAlias
     }
     return "".concat(header(name, info, moldataImportPath), "\n\n").concat(getTypeShorthands(schema, fields), "\n\n").concat(codeLines.join('\n'), "\n").concat(footer(name));
 }
-//# sourceMappingURL=generate.js.map

package/lib/cli/cifschema/util/helper.js CHANGED Viewed

@@ -15,4 +15,3 @@ export function parseImportGet(s) {
         };
     });
 }
-//# sourceMappingURL=helper.js.map

package/lib/cli/cifschema/util/schema.js CHANGED Viewed

@@ -49,4 +49,3 @@ export function mergeFilters() {
     });
     return mergedFilter;
 }
-//# sourceMappingURL=schema.js.map

package/lib/cli/lipid-params/index.js CHANGED Viewed

@@ -99,4 +99,3 @@ var FORCE_DOWNLOAD = args.forceDownload;
 run(args.out || '').catch(function (e) {
     console.error(e);
 });
-//# sourceMappingURL=index.js.map