|
146 | 146 | "## Create the Alchemical Network" |
147 | 147 | ] |
148 | 148 | }, |
149 | | - { |
150 | | - "cell_type": "markdown", |
151 | | - "id": "cc13516d-92b6-44ac-a3eb-20e7f9e00631", |
152 | | - "metadata": {}, |
153 | | - "source": [ |
154 | | - "The `LigandNetwork.to_rbfe_alchemical_network()` method makes constructing alchemical networks for relative binding free energy calculations very simple: " |
155 | | - ] |
156 | | - }, |
157 | | - { |
158 | | - "cell_type": "code", |
159 | | - "execution_count": 5, |
160 | | - "id": "733dee64-d23a-4eb0-87cf-c03065b8d2a6", |
161 | | - "metadata": {}, |
162 | | - "outputs": [ |
163 | | - { |
164 | | - "ename": "NameError", |
165 | | - "evalue": "name 'protocol' is not defined", |
166 | | - "output_type": "error", |
167 | | - "traceback": [ |
168 | | - "\u001b[31m---------------------------------------------------------------------------\u001b[39m", |
169 | | - "\u001b[31mNameError\u001b[39m Traceback (most recent call last)", |
170 | | - "\u001b[36mCell\u001b[39m\u001b[36m \u001b[39m\u001b[32mIn[5]\u001b[39m\u001b[32m, line 4\u001b[39m\n\u001b[32m 1\u001b[39m alchemical_network_auto = ligand_network.to_rbfe_alchemical_network(\n\u001b[32m 2\u001b[39m solvent=solvent,\n\u001b[32m 3\u001b[39m protein=protein,\n\u001b[32m----> \u001b[39m\u001b[32m4\u001b[39m protocol=\u001b[43mprotocol\u001b[49m,\n\u001b[32m 5\u001b[39m )\n", |
171 | | - "\u001b[31mNameError\u001b[39m: name 'protocol' is not defined" |
172 | | - ] |
173 | | - } |
174 | | - ], |
175 | | - "source": [ |
176 | | - "alchemical_network_auto = ligand_network.to_rbfe_alchemical_network(\n", |
177 | | - " solvent=solvent,\n", |
178 | | - " protein=protein,\n", |
179 | | - " protocol=protocol,\n", |
180 | | - ")" |
181 | | - ] |
182 | | - }, |
183 | 149 | { |
184 | 150 | "cell_type": "markdown", |
185 | 151 | "id": "0da5558b-3894-4c11-aafd-e4478972e161", |
|
192 | 158 | }, |
193 | 159 | { |
194 | 160 | "cell_type": "code", |
195 | | - "execution_count": 6, |
| 161 | + "execution_count": 5, |
196 | 162 | "id": "c49f36b1-c3c1-425e-b1de-24da25ed01c3", |
197 | 163 | "metadata": {}, |
198 | 164 | "outputs": [], |
|
258 | 224 | }, |
259 | 225 | { |
260 | 226 | "cell_type": "code", |
261 | | - "execution_count": 7, |
| 227 | + "execution_count": 6, |
262 | 228 | "id": "fc6cac68-bdcd-4d51-b4e1-f9bb7169c6f6", |
263 | 229 | "metadata": {}, |
264 | 230 | "outputs": [], |
|
338 | 304 | "widgets": { |
339 | 305 | "application/vnd.jupyter.widget-state+json": { |
340 | 306 | "state": { |
341 | | - "005e24546dfa4e46861737b8c5f58879": { |
| 307 | + "080168055e8d4fb38744e1655591160f": { |
| 308 | + "model_module": "@jupyter-widgets/controls", |
| 309 | + "model_module_version": "2.0.0", |
| 310 | + "model_name": "HBoxModel", |
| 311 | + "state": { |
| 312 | + "children": [ |
| 313 | + "IPY_MODEL_12f05cbed4114aed81798e2ff8aa732c", |
| 314 | + "IPY_MODEL_ea486d173f684c82985e5fba88813736", |
| 315 | + "IPY_MODEL_0896ab0832af4cdc88b4b041fdb8eb91" |
| 316 | + ], |
| 317 | + "layout": "IPY_MODEL_d0b9e988953642bf98ec890d68071d08" |
| 318 | + } |
| 319 | + }, |
| 320 | + "0896ab0832af4cdc88b4b041fdb8eb91": { |
| 321 | + "model_module": "@jupyter-widgets/controls", |
| 322 | + "model_module_version": "2.0.0", |
| 323 | + "model_name": "HTMLModel", |
| 324 | + "state": { |
| 325 | + "layout": "IPY_MODEL_483b78826369478293aede7c5835951c", |
| 326 | + "style": "IPY_MODEL_e04d82d3520641108da5a753540fa09d", |
| 327 | + "value": " 21/21 [00:00<00:00, 307.01it/s]" |
| 328 | + } |
| 329 | + }, |
| 330 | + "12f05cbed4114aed81798e2ff8aa732c": { |
342 | 331 | "model_module": "@jupyter-widgets/controls", |
343 | 332 | "model_module_version": "2.0.0", |
344 | 333 | "model_name": "HTMLModel", |
345 | 334 | "state": { |
346 | | - "layout": "IPY_MODEL_18d76eb2ba7640bfb8709ff9a70ef942", |
347 | | - "style": "IPY_MODEL_49803ac0e77a4b91a45317f6269bb788", |
| 335 | + "layout": "IPY_MODEL_dd33c019e00746a2a2693ae1976e6725", |
| 336 | + "style": "IPY_MODEL_ee318b1d4f134ef2b661e761c4794e50", |
348 | 337 | "value": "Mapping: 100%" |
349 | 338 | } |
350 | 339 | }, |
351 | | - "18d76eb2ba7640bfb8709ff9a70ef942": { |
| 340 | + "2848e9cf70524c74af6d59c7fbcf04c0": { |
| 341 | + "model_module": "@jupyter-widgets/controls", |
| 342 | + "model_module_version": "2.0.0", |
| 343 | + "model_name": "ProgressStyleModel", |
| 344 | + "state": { |
| 345 | + "description_width": "" |
| 346 | + } |
| 347 | + }, |
| 348 | + "2a7a60e91deb4434ad68a7f1d149f611": { |
352 | 349 | "model_module": "@jupyter-widgets/base", |
353 | 350 | "model_module_version": "2.0.0", |
354 | 351 | "model_name": "LayoutModel", |
355 | 352 | "state": {} |
356 | 353 | }, |
357 | | - "198d4a085359410e9f4328ddca0ba516": { |
| 354 | + "483b78826369478293aede7c5835951c": { |
358 | 355 | "model_module": "@jupyter-widgets/base", |
359 | 356 | "model_module_version": "2.0.0", |
360 | 357 | "model_name": "LayoutModel", |
361 | 358 | "state": {} |
362 | 359 | }, |
363 | | - "1ba79674c40642fd8f0734dba6ab47a9": { |
364 | | - "model_module": "@jupyter-widgets/controls", |
| 360 | + "d0b9e988953642bf98ec890d68071d08": { |
| 361 | + "model_module": "@jupyter-widgets/base", |
365 | 362 | "model_module_version": "2.0.0", |
366 | | - "model_name": "HTMLStyleModel", |
367 | | - "state": { |
368 | | - "description_width": "", |
369 | | - "font_size": null, |
370 | | - "text_color": null |
371 | | - } |
| 363 | + "model_name": "LayoutModel", |
| 364 | + "state": {} |
| 365 | + }, |
| 366 | + "dd33c019e00746a2a2693ae1976e6725": { |
| 367 | + "model_module": "@jupyter-widgets/base", |
| 368 | + "model_module_version": "2.0.0", |
| 369 | + "model_name": "LayoutModel", |
| 370 | + "state": {} |
372 | 371 | }, |
373 | | - "49803ac0e77a4b91a45317f6269bb788": { |
| 372 | + "e04d82d3520641108da5a753540fa09d": { |
374 | 373 | "model_module": "@jupyter-widgets/controls", |
375 | 374 | "model_module_version": "2.0.0", |
376 | 375 | "model_name": "HTMLStyleModel", |
|
380 | 379 | "text_color": null |
381 | 380 | } |
382 | 381 | }, |
383 | | - "9823d4a94d47471b90d0996e435e7dcc": { |
384 | | - "model_module": "@jupyter-widgets/controls", |
385 | | - "model_module_version": "2.0.0", |
386 | | - "model_name": "HTMLModel", |
387 | | - "state": { |
388 | | - "layout": "IPY_MODEL_f5e0ad877dbe483bbc031839ce9203e4", |
389 | | - "style": "IPY_MODEL_1ba79674c40642fd8f0734dba6ab47a9", |
390 | | - "value": " 21/21 [00:00<00:00, 237.28it/s]" |
391 | | - } |
392 | | - }, |
393 | | - "ae12cfbe82914b32a44586b744450b9c": { |
394 | | - "model_module": "@jupyter-widgets/controls", |
395 | | - "model_module_version": "2.0.0", |
396 | | - "model_name": "ProgressStyleModel", |
397 | | - "state": { |
398 | | - "description_width": "" |
399 | | - } |
400 | | - }, |
401 | | - "b1cab7a3d71b4c1db01144ac0226c8bc": { |
| 382 | + "ea486d173f684c82985e5fba88813736": { |
402 | 383 | "model_module": "@jupyter-widgets/controls", |
403 | 384 | "model_module_version": "2.0.0", |
404 | 385 | "model_name": "FloatProgressModel", |
405 | 386 | "state": { |
406 | 387 | "bar_style": "success", |
407 | | - "layout": "IPY_MODEL_d6bf3e55e71948d79ab869988f07f54a", |
| 388 | + "layout": "IPY_MODEL_2a7a60e91deb4434ad68a7f1d149f611", |
408 | 389 | "max": 21, |
409 | | - "style": "IPY_MODEL_ae12cfbe82914b32a44586b744450b9c", |
| 390 | + "style": "IPY_MODEL_2848e9cf70524c74af6d59c7fbcf04c0", |
410 | 391 | "value": 21 |
411 | 392 | } |
412 | 393 | }, |
413 | | - "b63587beb20c4403ac5c152018f7ae97": { |
| 394 | + "ee318b1d4f134ef2b661e761c4794e50": { |
414 | 395 | "model_module": "@jupyter-widgets/controls", |
415 | 396 | "model_module_version": "2.0.0", |
416 | | - "model_name": "HBoxModel", |
| 397 | + "model_name": "HTMLStyleModel", |
417 | 398 | "state": { |
418 | | - "children": [ |
419 | | - "IPY_MODEL_005e24546dfa4e46861737b8c5f58879", |
420 | | - "IPY_MODEL_b1cab7a3d71b4c1db01144ac0226c8bc", |
421 | | - "IPY_MODEL_9823d4a94d47471b90d0996e435e7dcc" |
422 | | - ], |
423 | | - "layout": "IPY_MODEL_198d4a085359410e9f4328ddca0ba516" |
| 399 | + "description_width": "", |
| 400 | + "font_size": null, |
| 401 | + "text_color": null |
424 | 402 | } |
425 | | - }, |
426 | | - "d6bf3e55e71948d79ab869988f07f54a": { |
427 | | - "model_module": "@jupyter-widgets/base", |
428 | | - "model_module_version": "2.0.0", |
429 | | - "model_name": "LayoutModel", |
430 | | - "state": {} |
431 | | - }, |
432 | | - "f5e0ad877dbe483bbc031839ce9203e4": { |
433 | | - "model_module": "@jupyter-widgets/base", |
434 | | - "model_module_version": "2.0.0", |
435 | | - "model_name": "LayoutModel", |
436 | | - "state": {} |
437 | 403 | } |
438 | 404 | }, |
439 | 405 | "version_major": 2, |
|
0 commit comments