drugflow-molstar 0.3.67 → 0.3.68
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.
- package/build/drugflow-molstar-0.3.68.css +1 -0
- package/build/drugflow-molstar-component-0.3.67.js +1 -1
- package/build/drugflow-molstar-component-0.3.68.js +25 -0
- package/build/drugflow-molstar-plugin-0.3.67.js +1 -1
- package/build/drugflow-molstar-plugin-0.3.68.js +2 -0
- package/build/drugflow-molstar-plugin-0.3.68.js.LICENSE.txt +39 -0
- package/lib/drugflow-molstar-component-build-0.3.68.js +2 -0
- package/lib/drugflow-molstar-component-build-0.3.68.js.LICENSE.txt +24 -0
- package/lib/index.js +117 -0
- package/package.json +1 -1
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/*! For license information please see drugflow-molstar-component-build-0.3.68.js.LICENSE.txt */
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|
|
@@ -0,0 +1,24 @@
|
|
|
1
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+
/**
|
|
2
|
+
* @license
|
|
3
|
+
* Copyright (c) 2017 The Polymer Project Authors. All rights reserved.
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4
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+
* This code may only be used under the BSD style license found at
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|
5
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+
* http://polymer.github.io/LICENSE.txt
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6
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* The complete set of authors may be found at
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7
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* http://polymer.github.io/AUTHORS.txt
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|
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+
* The complete set of contributors may be found at
|
|
9
|
+
* http://polymer.github.io/CONTRIBUTORS.txt
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10
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+
* Code distributed by Google as part of the polymer project is also
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11
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* subject to an additional IP rights grant found at
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* http://polymer.github.io/PATENTS.txt
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|
13
|
+
*/
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|
14
|
+
|
|
15
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+
/**
|
|
16
|
+
@license
|
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17
|
+
Copyright (c) 2019 The Polymer Project Authors. All rights reserved.
|
|
18
|
+
This code may only be used under the BSD style license found at
|
|
19
|
+
http://polymer.github.io/LICENSE.txt The complete set of authors may be found at
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+
http://polymer.github.io/AUTHORS.txt The complete set of contributors may be
|
|
21
|
+
found at http://polymer.github.io/CONTRIBUTORS.txt Code distributed by Google as
|
|
22
|
+
part of the polymer project is also subject to an additional IP rights grant
|
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23
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found at http://polymer.github.io/PATENTS.txt
|
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24
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+
*/
|
package/lib/index.js
CHANGED
|
@@ -2131,6 +2131,123 @@ var DrugflowMolstarPlugin = /** @class */ (function () {
|
|
|
2131
2131
|
});
|
|
2132
2132
|
});
|
|
2133
2133
|
};
|
|
2134
|
+
/**
|
|
2135
|
+
* 添加自动计算的相互作用表示(使用 molstar 内置的 Interactions)
|
|
2136
|
+
* 此方法会自动计算和显示选定区域的所有相互作用(氢键、疏水作用、π-π堆积等)
|
|
2137
|
+
*
|
|
2138
|
+
* @param componentRef - 组件引用(如 'Ligand_0')
|
|
2139
|
+
* @param options - 可选参数
|
|
2140
|
+
* @returns 表示引用
|
|
2141
|
+
*
|
|
2142
|
+
* @example
|
|
2143
|
+
* ```javascript
|
|
2144
|
+
* // 为配体添加相互作用表示
|
|
2145
|
+
* await viewer.add_interactions_repr({
|
|
2146
|
+
* componentRef: 'Ligand_0',
|
|
2147
|
+
* structureId: '0'
|
|
2148
|
+
* });
|
|
2149
|
+
*
|
|
2150
|
+
* // 自定义相互作用参数
|
|
2151
|
+
* await viewer.add_interactions_repr({
|
|
2152
|
+
* componentRef: 'Ligand_plus_0',
|
|
2153
|
+
* structureId: '0',
|
|
2154
|
+
* interactionTypes: ['hydrogen-bond', 'hydrophobic', 'pi-stacking']
|
|
2155
|
+
* });
|
|
2156
|
+
* ```
|
|
2157
|
+
*/
|
|
2158
|
+
DrugflowMolstarPlugin.prototype.add_interactions_repr = function (options) {
|
|
2159
|
+
return tslib_1.__awaiter(this, void 0, void 0, function () {
|
|
2160
|
+
var componentRef, reprRef, _b, structureId, interactionTypes, _c, visible, _d, params, finalReprRef, structure, reprParams, tree;
|
|
2161
|
+
return tslib_1.__generator(this, function (_e) {
|
|
2162
|
+
switch (_e.label) {
|
|
2163
|
+
case 0:
|
|
2164
|
+
componentRef = options.componentRef, reprRef = options.reprRef, _b = options.structureId, structureId = _b === void 0 ? '0' : _b, interactionTypes = options.interactionTypes, _c = options.visible, visible = _c === void 0 ? true : _c, _d = options.params, params = _d === void 0 ? {} : _d;
|
|
2165
|
+
finalReprRef = reprRef || "".concat(componentRef, "_interactions_").concat(Date.now());
|
|
2166
|
+
structure = this.getObj('Structure_' + structureId);
|
|
2167
|
+
if (!structure) {
|
|
2168
|
+
console.warn("Structure_".concat(structureId, " not found"));
|
|
2169
|
+
return [2 /*return*/, null];
|
|
2170
|
+
}
|
|
2171
|
+
reprParams = tslib_1.__assign({ type: 'interactions' }, params);
|
|
2172
|
+
// 如果指定了相互作用类型
|
|
2173
|
+
if (interactionTypes && interactionTypes.length > 0) {
|
|
2174
|
+
reprParams.typeParams = reprParams.typeParams || {};
|
|
2175
|
+
reprParams.typeParams.interactions = interactionTypes;
|
|
2176
|
+
}
|
|
2177
|
+
tree = this.visual_tree(structure, componentRef, finalReprRef, reprParams);
|
|
2178
|
+
if (!tree) {
|
|
2179
|
+
console.error('Failed to build visual tree for interactions');
|
|
2180
|
+
return [2 /*return*/, null];
|
|
2181
|
+
}
|
|
2182
|
+
return [4 /*yield*/, commands_1.PluginCommands.State.Update(this.plugin, {
|
|
2183
|
+
state: this.plugin.state.data,
|
|
2184
|
+
tree: tree
|
|
2185
|
+
})];
|
|
2186
|
+
case 1:
|
|
2187
|
+
_e.sent();
|
|
2188
|
+
// 控制可见性
|
|
2189
|
+
if (!visible) {
|
|
2190
|
+
this.set_visibility(finalReprRef);
|
|
2191
|
+
}
|
|
2192
|
+
console.log("\u2705 Added interactions representation: ".concat(finalReprRef));
|
|
2193
|
+
return [2 /*return*/, finalReprRef];
|
|
2194
|
+
}
|
|
2195
|
+
});
|
|
2196
|
+
});
|
|
2197
|
+
};
|
|
2198
|
+
/**
|
|
2199
|
+
* 为指定的配体和周围环境自动计算并显示相互作用
|
|
2200
|
+
* 这是一个便捷方法,适用于配体对接结果的分析
|
|
2201
|
+
*
|
|
2202
|
+
* @param ligandId - 配体ID(如 '0', '1' 等)
|
|
2203
|
+
* @param structureId - 结构ID(可选,默认与 ligandId 相同)
|
|
2204
|
+
* @returns 创建的 interactions 表示引用
|
|
2205
|
+
*
|
|
2206
|
+
* @example
|
|
2207
|
+
* ```javascript
|
|
2208
|
+
* // 为配体0显示相互作用
|
|
2209
|
+
* await viewer.show_ligand_interactions('0');
|
|
2210
|
+
*
|
|
2211
|
+
* // 为多个配体显示相互作用
|
|
2212
|
+
* await viewer.show_ligand_interactions('1', '1');
|
|
2213
|
+
* ```
|
|
2214
|
+
*/
|
|
2215
|
+
DrugflowMolstarPlugin.prototype.show_ligand_interactions = function (ligandId, structureId) {
|
|
2216
|
+
return tslib_1.__awaiter(this, void 0, void 0, function () {
|
|
2217
|
+
var actualStructureId, componentRef, reprRef, error_4;
|
|
2218
|
+
return tslib_1.__generator(this, function (_b) {
|
|
2219
|
+
switch (_b.label) {
|
|
2220
|
+
case 0:
|
|
2221
|
+
actualStructureId = structureId || ligandId;
|
|
2222
|
+
componentRef = "Ligand_plus_".concat(ligandId);
|
|
2223
|
+
_b.label = 1;
|
|
2224
|
+
case 1:
|
|
2225
|
+
_b.trys.push([1, 3, , 4]);
|
|
2226
|
+
return [4 /*yield*/, this.add_interactions_repr({
|
|
2227
|
+
componentRef: componentRef,
|
|
2228
|
+
structureId: actualStructureId,
|
|
2229
|
+
interactionTypes: [
|
|
2230
|
+
'hydrogen-bond',
|
|
2231
|
+
'hydrophobic',
|
|
2232
|
+
'pi-stacking',
|
|
2233
|
+
'cation-pi',
|
|
2234
|
+
'ionic',
|
|
2235
|
+
'halogen-bond'
|
|
2236
|
+
]
|
|
2237
|
+
})];
|
|
2238
|
+
case 2:
|
|
2239
|
+
reprRef = _b.sent();
|
|
2240
|
+
console.log("\u2705 Showed interactions for ligand ".concat(ligandId));
|
|
2241
|
+
return [2 /*return*/, reprRef];
|
|
2242
|
+
case 3:
|
|
2243
|
+
error_4 = _b.sent();
|
|
2244
|
+
console.error("\u274C Failed to show interactions for ligand ".concat(ligandId, ":"), error_4);
|
|
2245
|
+
throw error_4;
|
|
2246
|
+
case 4: return [2 /*return*/];
|
|
2247
|
+
}
|
|
2248
|
+
});
|
|
2249
|
+
});
|
|
2250
|
+
};
|
|
2134
2251
|
/**
|
|
2135
2252
|
* 删除指定的 contact/interaction 表示
|
|
2136
2253
|
* @param contactId - contact 的 ID(通常是 prolif_id)
|