Spaces:
Sleeping
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matanninio
commited on
Commit
•
e20eddc
1
Parent(s):
0e5beb4
removed redundent model dropdown label
Browse files- .gradio/certificate.pem +31 -0
- __pycache__/demo_framework.cpython-310.pyc +0 -0
- app.py +1 -1
- gradio_app.ipynb +740 -0
- mammal_demo/__pycache__/__init__.cpython-310.pyc +0 -0
- mammal_demo/__pycache__/demo_framework.cpython-310.pyc +0 -0
- mammal_demo/__pycache__/dti_task.cpython-310.pyc +0 -0
- mammal_demo/__pycache__/ibm_theme.cpython-310.pyc +0 -0
- mammal_demo/__pycache__/ppi_task.cpython-310.pyc +0 -0
- mammal_demo/__pycache__/ps_task.cpython-310.pyc +0 -0
- mammal_demo/__pycache__/tcr_task.cpython-310.pyc +0 -0
- mammal_demo/ibm_theme.py +76 -0
- modular.ipynb +0 -0
.gradio/certificate.pem
ADDED
@@ -0,0 +1,31 @@
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-----BEGIN CERTIFICATE-----
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+
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-----END CERTIFICATE-----
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__pycache__/demo_framework.cpython-310.pyc
ADDED
Binary file (3.16 kB). View file
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app.py
CHANGED
@@ -105,7 +105,7 @@ def create_application():
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if task_dropdown.value in model.tasks
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],
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interactive=True,
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-
label="
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visible=False,
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scale=10,
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)
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if task_dropdown.value in model.tasks
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],
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interactive=True,
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+
label="",
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visible=False,
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scale=10,
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)
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gradio_app.ipynb
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@@ -0,0 +1,740 @@
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1 |
+
{
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"cells": [
|
3 |
+
{
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+
"cell_type": "code",
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5 |
+
"execution_count": null,
|
6 |
+
"metadata": {},
|
7 |
+
"outputs": [],
|
8 |
+
"source": [
|
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"!uv pip list|grep mammal"
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+
]
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+
},
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+
{
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13 |
+
"cell_type": "code",
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+
"execution_count": null,
|
15 |
+
"metadata": {},
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16 |
+
"outputs": [],
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17 |
+
"source": [
|
18 |
+
"import os\n",
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+
"from fuse.data.tokenizers.modular_tokenizer.op import ModularTokenizerOp\n"
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20 |
+
]
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21 |
+
},
|
22 |
+
{
|
23 |
+
"cell_type": "code",
|
24 |
+
"execution_count": null,
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25 |
+
"metadata": {},
|
26 |
+
"outputs": [],
|
27 |
+
"source": [
|
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+
"\n",
|
29 |
+
"from mammal.examples.dti_bindingdb_kd.task import DtiBindingdbKdTask\n",
|
30 |
+
"from mammal.keys import CLS_PRED, SCORES\n",
|
31 |
+
"from mammal.model import Mammal\n"
|
32 |
+
]
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33 |
+
},
|
34 |
+
{
|
35 |
+
"cell_type": "markdown",
|
36 |
+
"metadata": {},
|
37 |
+
"source": [
|
38 |
+
"\n",
|
39 |
+
"# input\n",
|
40 |
+
"target_seq = \"NLMKRCTRGFRKLGKCTTLEEEKCKTLYPRGQCTCSDSKMNTHSCDCKSC\"\n",
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41 |
+
"drug_seq = \"CC(=O)NCCC1=CNc2c1cc(OC)cc2\"\n"
|
42 |
+
]
|
43 |
+
},
|
44 |
+
{
|
45 |
+
"cell_type": "markdown",
|
46 |
+
"metadata": {},
|
47 |
+
"source": [
|
48 |
+
"\n",
|
49 |
+
"# Load Model\n",
|
50 |
+
"model = Mammal.from_pretrained(\"ibm/biomed.omics.bl.sm.ma-ted-458m.dti_bindingdb_pkd\")\n",
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51 |
+
"model.eval()\n"
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52 |
+
]
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53 |
+
},
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54 |
+
{
|
55 |
+
"cell_type": "markdown",
|
56 |
+
"metadata": {},
|
57 |
+
"source": [
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+
"\n",
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59 |
+
"# Load Tokenizer\n",
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60 |
+
"tokenizer_op = ModularTokenizerOp.from_pretrained(\"ibm/biomed.omics.bl.sm.ma-ted-458m.dti_bindingdb_pkd\")\n"
|
61 |
+
]
|
62 |
+
},
|
63 |
+
{
|
64 |
+
"cell_type": "markdown",
|
65 |
+
"metadata": {},
|
66 |
+
"source": [
|
67 |
+
"\n",
|
68 |
+
"# convert to MAMMAL style\n",
|
69 |
+
"sample_dict = {\"target_seq\": target_seq, \"drug_seq\": drug_seq}\n",
|
70 |
+
"sample_dict = DtiBindingdbKdTask.data_preprocessing(\n",
|
71 |
+
" sample_dict=sample_dict,\n",
|
72 |
+
" tokenizer_op=tokenizer_op,\n",
|
73 |
+
" target_sequence_key=\"target_seq\",\n",
|
74 |
+
" drug_sequence_key=\"drug_seq\",\n",
|
75 |
+
" norm_y_mean=None,\n",
|
76 |
+
" norm_y_std=None,\n",
|
77 |
+
" device=model.device,\n",
|
78 |
+
")\n",
|
79 |
+
"\n",
|
80 |
+
"sample_dict"
|
81 |
+
]
|
82 |
+
},
|
83 |
+
{
|
84 |
+
"cell_type": "markdown",
|
85 |
+
"metadata": {},
|
86 |
+
"source": [
|
87 |
+
"f\"<@TOKENIZER-TYPE=AA><MASK>\"\\\n",
|
88 |
+
" f\"<@TOKENIZER-TYPE=AA@MAX-LEN={target_max_seq_length}><MOLECULAR_ENTITY><MOLECULAR_ENTITY_GENERAL_PROTEIN><SEQUENCE_NATURAL_START>{target_sequence}<SEQUENCE_NATURAL_END>\" \\\n",
|
89 |
+
" f\"<@TOKENIZER-TYPE=SMILES@MAX-LEN={drug_max_seq_length}><MOLECULAR_ENTITY><MOLECULAR_ENTITY_SMALL_MOLECULE><SEQUENCE_NATURAL_START>{drug_sequence}<SEQUENCE_NATURAL_END>\" \\\n",
|
90 |
+
" \"<EOS>\""
|
91 |
+
]
|
92 |
+
},
|
93 |
+
{
|
94 |
+
"cell_type": "code",
|
95 |
+
"execution_count": null,
|
96 |
+
"metadata": {},
|
97 |
+
"outputs": [],
|
98 |
+
"source": []
|
99 |
+
},
|
100 |
+
{
|
101 |
+
"cell_type": "code",
|
102 |
+
"execution_count": null,
|
103 |
+
"metadata": {},
|
104 |
+
"outputs": [],
|
105 |
+
"source": []
|
106 |
+
},
|
107 |
+
{
|
108 |
+
"cell_type": "markdown",
|
109 |
+
"metadata": {},
|
110 |
+
"source": [
|
111 |
+
"\n",
|
112 |
+
"# forward pass - encoder_only mode which supports scalar predictions\n",
|
113 |
+
"batch_dict = model.forward_encoder_only([sample_dict])\n"
|
114 |
+
]
|
115 |
+
},
|
116 |
+
{
|
117 |
+
"cell_type": "markdown",
|
118 |
+
"metadata": {},
|
119 |
+
"source": [
|
120 |
+
"\n",
|
121 |
+
"# Post-process the model's output\n",
|
122 |
+
"batch_dict = DtiBindingdbKdTask.process_model_output(\n",
|
123 |
+
" batch_dict,\n",
|
124 |
+
" scalars_preds_processed_key=\"model.out.dti_bindingdb_kd\",\n",
|
125 |
+
" norm_y_mean=5.79384684128215,\n",
|
126 |
+
" norm_y_std=1.33808027428196,\n",
|
127 |
+
")\n",
|
128 |
+
"ans = {\n",
|
129 |
+
" \"model.out.dti_bindingdb_kd\": float(batch_dict[\"model.out.dti_bindingdb_kd\"][0])\n",
|
130 |
+
"}\n",
|
131 |
+
"\n",
|
132 |
+
"# Print prediction\n",
|
133 |
+
"print(f\"{ans=}\")"
|
134 |
+
]
|
135 |
+
},
|
136 |
+
{
|
137 |
+
"cell_type": "markdown",
|
138 |
+
"metadata": {},
|
139 |
+
"source": [
|
140 |
+
"sample_dict"
|
141 |
+
]
|
142 |
+
},
|
143 |
+
{
|
144 |
+
"cell_type": "markdown",
|
145 |
+
"metadata": {},
|
146 |
+
"source": []
|
147 |
+
},
|
148 |
+
{
|
149 |
+
"cell_type": "markdown",
|
150 |
+
"metadata": {},
|
151 |
+
"source": [
|
152 |
+
"# GRADIO app"
|
153 |
+
]
|
154 |
+
},
|
155 |
+
{
|
156 |
+
"cell_type": "code",
|
157 |
+
"execution_count": 1,
|
158 |
+
"metadata": {},
|
159 |
+
"outputs": [],
|
160 |
+
"source": [
|
161 |
+
"import gradio as gr\n"
|
162 |
+
]
|
163 |
+
},
|
164 |
+
{
|
165 |
+
"cell_type": "code",
|
166 |
+
"execution_count": 2,
|
167 |
+
"metadata": {},
|
168 |
+
"outputs": [],
|
169 |
+
"source": [
|
170 |
+
"\n",
|
171 |
+
"import torch\n",
|
172 |
+
"from fuse.data.tokenizers.modular_tokenizer.op import ModularTokenizerOp\n",
|
173 |
+
"from mammal.examples.dti_bindingdb_kd.task import DtiBindingdbKdTask\n",
|
174 |
+
"from mammal.keys import *\n",
|
175 |
+
"from mammal.model import Mammal\n",
|
176 |
+
"\n"
|
177 |
+
]
|
178 |
+
},
|
179 |
+
{
|
180 |
+
"cell_type": "code",
|
181 |
+
"execution_count": null,
|
182 |
+
"metadata": {},
|
183 |
+
"outputs": [
|
184 |
+
{
|
185 |
+
"name": "stdout",
|
186 |
+
"output_type": "stream",
|
187 |
+
"text": [
|
188 |
+
"Path doesn't exist. Will try to download fron hf hub. pretrained_model_name_or_path='ibm/biomed.omics.bl.sm.ma-ted-458m.dti_bindingdb_pkd'\n"
|
189 |
+
]
|
190 |
+
},
|
191 |
+
{
|
192 |
+
"data": {
|
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+
"application/vnd.jupyter.widget-view+json": {
|
194 |
+
"model_id": "8afb628360ae435395dd34ba644945b9",
|
195 |
+
"version_major": 2,
|
196 |
+
"version_minor": 0
|
197 |
+
},
|
198 |
+
"text/plain": [
|
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+
"Fetching 9 files: 0%| | 0/9 [00:00<?, ?it/s]"
|
200 |
+
]
|
201 |
+
},
|
202 |
+
"metadata": {},
|
203 |
+
"output_type": "display_data"
|
204 |
+
},
|
205 |
+
{
|
206 |
+
"name": "stdout",
|
207 |
+
"output_type": "stream",
|
208 |
+
"text": [
|
209 |
+
"Attempting to load model from dir: pretrained_model_name_or_path='/Users/matann/.cache/huggingface/hub/models--ibm--biomed.omics.bl.sm.ma-ted-458m.dti_bindingdb_pkd/snapshots/81aa7e8935b01de596fd1820708171a8663bd8d7'\n"
|
210 |
+
]
|
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+
},
|
212 |
+
{
|
213 |
+
"data": {
|
214 |
+
"application/vnd.jupyter.widget-view+json": {
|
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+
"model_id": "54b0bd1230d749ec95d7a5a95804b680",
|
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+
"version_major": 2,
|
217 |
+
"version_minor": 0
|
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+
},
|
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"text/plain": [
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|
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|
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},
|
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"metadata": {},
|
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+
"output_type": "display_data"
|
225 |
+
},
|
226 |
+
{
|
227 |
+
"name": "stdout",
|
228 |
+
"output_type": "stream",
|
229 |
+
"text": [
|
230 |
+
"The OrderedVocab you are attempting to save contains holes for indices [314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500], your vocabulary could be corrupted !\n",
|
231 |
+
"The OrderedVocab you are attempting to save contains holes for indices [314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526], your vocabulary could be corrupted !\n",
|
232 |
+
"The OrderedVocab you are attempting to save contains holes for indices [314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 642, 643, 644, 645, 646, 647, 648, 649, 650, 651, 652, 653, 654, 655, 656, 657, 658, 659, 660, 661, 662, 663, 664, 665, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 677, 678, 679, 680, 681, 682, 683, 684, 685, 686, 687, 688, 689, 690, 691, 692, 693, 694, 695, 696, 697, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 710, 711, 712, 713, 714, 715, 716, 717, 718, 719, 720, 721, 722, 723, 724, 725, 726, 727, 728, 729, 730, 731, 732, 733, 734, 735, 736, 737, 738, 739, 740, 741, 742, 743, 744, 745, 746, 747, 748, 749, 750, 751, 752, 753, 754, 755, 756, 757, 758, 759, 760, 761, 762, 763, 764, 765, 766, 767, 768, 769, 770, 771, 772, 773, 774, 775, 776, 777, 778, 779, 780, 781, 782, 783, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 796, 797, 798, 799, 800, 801, 802, 803, 804, 805, 806, 807, 808, 809, 810, 811, 812, 813, 814, 815, 816, 817, 818, 819, 820, 821, 822, 823, 824, 825, 826, 827, 828, 829, 830, 831, 832, 833, 834, 835, 836, 837, 838, 839, 840, 841, 842, 843, 844, 845, 846, 847, 848, 849, 850, 851, 852, 853, 854, 855, 856, 857, 858, 859, 860, 861, 862, 863, 864, 865, 866, 867, 868, 869, 870, 871, 872, 873, 874, 875, 876, 877, 878, 879, 880, 881, 882, 883, 884, 885, 886, 887, 888, 889, 890, 891, 892, 893, 894, 895, 896, 897, 898, 899, 900, 901, 902, 903, 904, 905, 906, 907, 908, 909, 910, 911, 912, 913, 914, 915, 916, 917, 918, 919, 920, 921, 922, 923, 924, 925, 926, 927, 928, 929, 930, 931, 932, 933, 934, 935, 936, 937, 938, 939, 940, 941, 942, 943, 944, 945, 946, 947, 948, 949, 950, 951, 952, 953, 954, 955, 956, 957, 958, 959, 960, 961, 962, 963, 964, 965, 966, 967, 968, 969, 970, 971, 972, 973, 974, 975, 976, 977, 978, 979, 980, 981, 982, 983, 984, 985, 986, 987, 988, 989, 990, 991, 992, 993, 994, 995, 996, 997, 998, 999, 1000, 1001, 1002, 1003, 1004, 1005, 1006, 1007, 1008, 1009, 1010, 1011, 1012, 1013, 1014, 1015, 1016, 1017, 1018, 1019, 1020, 1021, 1022, 1023, 1024, 1025, 1026, 1027, 1028, 1029, 1030, 1031, 1032, 1033, 1034, 1035, 1036, 1037, 1038, 1039, 1040, 1041, 1042, 1043, 1044, 1045, 1046, 1047, 1048, 1049, 1050, 1051, 1052, 1053, 1054, 1055, 1056, 1057, 1058, 1059, 1060, 1061, 1062, 1063, 1064, 1065, 1066, 1067, 1068, 1069, 1070, 1071, 1072, 1073, 1074, 1075, 1076, 1077, 1078, 1079, 1080, 1081, 1082, 1083, 1084, 1085, 1086, 1087, 1088, 1089, 1090, 1091, 1092, 1093, 1094, 1095, 1096, 1097, 1098, 1099, 1100, 1101, 1102, 1103, 1104, 1105, 1106, 1107, 1108, 1109, 1110, 1111, 1112, 1113, 1114, 1115, 1116, 1117, 1118, 1119, 1120, 1121, 1122, 1123, 1124, 1125, 1126, 1127, 1128, 1129, 1130, 1131, 1132, 1133, 1134, 1135, 1136, 1137, 1138, 1139, 1140, 1141, 1142, 1143, 1144, 1145, 1146, 1147, 1148, 1149, 1150, 1151, 1152, 1153, 1154, 1155, 1156, 1157, 1158, 1159, 1160, 1161, 1162, 1163, 1164, 1165, 1166, 1167, 1168, 1169, 1170, 1171, 1172, 1173, 1174, 1175, 1176, 1177, 1178, 1179, 1180, 1181, 1182, 1183, 1184, 1185, 1186, 1187, 1188, 1189, 1190, 1191, 1192, 1193, 1194, 1195, 1196, 1197, 1198, 1199, 1200, 1201, 1202, 1203, 1204, 1205, 1206, 1207, 1208, 1209, 1210, 1211, 1212, 1213, 1214, 1215, 1216, 1217, 1218, 1219, 1220, 1221, 1222, 1223, 1224, 1225, 1226, 1227, 1228, 1229, 1230, 1231, 1232, 1233, 1234, 1235, 1236, 1237, 1238, 1239, 1240, 1241, 1242, 1243, 1244, 1245, 1246, 1247, 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3406, 3407, 3408, 3409, 3410, 3411, 3412, 3413, 3414, 3415, 3416, 3417, 3418, 3419, 3420, 3421, 3422, 3423, 3424, 3425, 3426, 3427, 3428, 3429, 3430, 3431, 3432, 3433, 3434, 3435, 3436, 3437, 3438, 3439, 3440, 3441, 3442, 3443, 3444, 3445, 3446, 3447, 3448, 3449, 3450, 3451, 3452, 3453, 3454, 3455, 3456, 3457, 3458, 3459, 3460, 3461, 3462, 3463, 3464, 3465, 3466, 3467, 3468, 3469, 3470, 3471, 3472, 3473, 3474, 3475, 3476, 3477, 3478, 3479, 3480, 3481, 3482, 3483, 3484, 3485, 3486, 3487, 3488, 3489, 3490, 3491, 3492, 3493, 3494, 3495, 3496, 3497, 3498, 3499, 3500, 3501, 3502, 3503, 3504, 3505, 3506, 3507, 3508, 3509, 3510, 3511, 3512, 3513, 3514, 3515, 3516, 3517, 3518, 3519, 3520, 3521], your vocabulary could be corrupted !\n",
|
233 |
+
"The OrderedVocab you are attempting to save contains holes for indices [314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 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3240, 3241, 3242, 3243, 3244, 3245, 3246, 3247, 3248, 3249, 3250, 3251, 3252, 3253, 3254, 3255, 3256, 3257, 3258, 3259, 3260, 3261, 3262, 3263, 3264, 3265, 3266, 3267, 3268, 3269, 3270, 3271, 3272, 3273, 3274, 3275, 3276, 3277, 3278, 3279, 3280, 3281, 3282, 3283, 3284, 3285, 3286, 3287, 3288, 3289, 3290, 3291, 3292, 3293, 3294, 3295, 3296, 3297, 3298, 3299, 3300, 3301, 3302, 3303, 3304, 3305, 3306, 3307, 3308, 3309, 3310, 3311, 3312, 3313, 3314, 3315, 3316, 3317, 3318, 3319, 3320, 3321, 3322, 3323, 3324, 3325, 3326, 3327, 3328, 3329, 3330, 3331, 3332, 3333, 3334, 3335, 3336, 3337, 3338, 3339, 3340, 3341, 3342, 3343, 3344, 3345, 3346, 3347, 3348, 3349, 3350, 3351, 3352, 3353, 3354, 3355, 3356, 3357, 3358, 3359, 3360, 3361, 3362, 3363, 3364, 3365, 3366, 3367, 3368, 3369, 3370, 3371, 3372, 3373, 3374, 3375, 3376, 3377, 3378, 3379, 3380, 3381, 3382, 3383, 3384, 3385, 3386, 3387, 3388, 3389, 3390, 3391, 3392, 3393, 3394, 3395, 3396, 3397, 3398, 3399, 3400, 3401, 3402, 3403, 3404, 3405, 3406, 3407, 3408, 3409, 3410, 3411, 3412, 3413, 3414, 3415, 3416, 3417, 3418, 3419, 3420, 3421, 3422, 3423, 3424, 3425, 3426, 3427, 3428, 3429, 3430, 3431, 3432, 3433, 3434, 3435, 3436, 3437, 3438, 3439, 3440, 3441, 3442, 3443, 3444, 3445, 3446, 3447, 3448, 3449, 3450, 3451, 3452, 3453, 3454, 3455, 3456, 3457, 3458, 3459, 3460, 3461, 3462, 3463, 3464, 3465, 3466, 3467, 3468, 3469, 3470, 3471, 3472, 3473, 3474, 3475, 3476, 3477, 3478, 3479, 3480, 3481, 3482, 3483, 3484, 3485, 3486, 3487, 3488, 3489, 3490, 3491, 3492, 3493, 3494, 3495, 3496, 3497, 3498, 3499, 3500, 3501, 3502, 3503, 3504, 3505, 3506, 3507, 3508, 3509, 3510, 3511, 3512, 3513, 3514, 3515, 3516, 3517, 3518, 3519, 3520, 3521, 3522, 3523, 3524, 3525, 3526, 3527, 3528, 3529, 3530, 3531, 3532, 3533, 3534, 3535, 3536, 3537, 3538, 3539, 3540, 3541, 3542, 3543, 3544, 3545, 3546, 3547, 3548, 3549, 3550, 3551, 3552, 3553, 3554, 3555, 3556, 3557, 3558, 3559, 3560, 3561, 3562, 3563, 3564, 3565, 3566, 3567, 3568, 3569, 3570, 3571, 3572, 3573, 3574, 3575, 3576, 3577, 3578, 3579, 3580, 3581, 3582, 3583, 3584, 3585, 3586, 3587, 3588, 3589, 3590, 3591, 3592, 3593, 3594, 3595, 3596, 3597, 3598, 3599, 3600, 3601, 3602, 3603, 3604, 3605, 3606, 3607, 3608, 3609, 3610, 3611, 3612, 3613, 3614, 3615, 3616, 3617, 3618, 3619, 3620, 3621, 3622, 3623, 3624, 3625, 3626, 3627, 3628, 3629, 3630, 3631, 3632, 3633, 3634, 3635, 3636, 3637, 3638, 3639, 3640, 3641, 3642, 3643, 3644, 3645, 3646, 3647, 3648, 3649, 3650, 3651, 3652, 3653, 3654, 3655, 3656, 3657, 3658, 3659, 3660, 3661, 3662, 3663, 3664, 3665, 3666, 3667, 3668, 3669, 3670, 3671, 3672, 3673, 3674, 3675, 3676, 3677, 3678, 3679, 3680, 3681, 3682, 3683, 3684, 3685, 3686, 3687, 3688, 3689, 3690, 3691, 3692, 3693, 3694, 3695, 3696, 3697, 3698, 3699, 3700, 3701, 3702, 3703, 3704, 3705, 3706, 3707, 3708, 3709, 3710, 3711, 3712, 3713, 3714, 3715, 3716, 3717, 3718, 3719, 3720, 3721, 3722, 3723, 3724, 3725, 3726, 3727, 3728, 3729, 3730, 3731, 3732, 3733, 3734, 3735, 3736, 3737, 3738, 3739, 3740, 3741, 3742, 3743, 3744, 3745, 3746, 3747, 3748, 3749, 3750, 3751, 3752, 3753, 3754, 3755, 3756, 3757, 3758, 3759, 3760, 3761, 3762, 3763, 3764, 3765, 3766, 3767, 3768, 3769, 3770, 3771, 3772, 3773, 3774, 3775, 3776, 3777, 3778, 3779, 3780, 3781, 3782, 3783, 3784, 3785, 3786, 3787, 3788, 3789, 3790, 3791, 3792, 3793, 3794, 3795, 3796, 3797, 3798, 3799, 3800, 3801, 3802, 3803, 3804, 3805, 3806, 3807, 3808, 3809, 3810, 3811, 3812, 3813, 3814, 3815, 3816, 3817, 3818, 3819, 3820, 3821, 3822, 3823, 3824, 3825, 3826, 3827, 3828, 3829, 3830, 3831, 3832, 3833, 3834, 3835, 3836, 3837, 3838, 3839, 3840, 3841, 3842, 3843, 3844, 3845, 3846, 3847, 3848, 3849, 3850, 3851, 3852, 3853, 3854, 3855, 3856, 3857, 3858, 3859, 3860, 3861, 3862, 3863, 3864, 3865, 3866, 3867, 3868, 3869, 3870, 3871, 3872, 3873, 3874, 3875, 3876, 3877, 3878, 3879, 3880, 3881, 3882, 3883, 3884, 3885, 3886, 3887, 3888, 3889, 3890, 3891, 3892, 3893, 3894, 3895, 3896, 3897, 3898, 3899, 3900, 3901, 3902, 3903, 3904, 3905, 3906, 3907, 3908, 3909, 3910, 3911, 3912, 3913, 3914, 3915, 3916, 3917, 3918, 3919, 3920, 3921, 3922, 3923, 3924, 3925, 3926, 3927, 3928, 3929, 3930, 3931, 3932, 3933, 3934, 3935, 3936, 3937, 3938, 3939, 3940, 3941, 3942, 3943, 3944, 3945, 3946, 3947, 3948, 3949, 3950, 3951, 3952, 3953, 3954, 3955, 3956, 3957, 3958, 3959, 3960, 3961, 3962, 3963, 3964, 3965, 3966, 3967, 3968, 3969, 3970, 3971, 3972, 3973, 3974, 3975, 3976, 3977, 3978, 3979, 3980, 3981, 3982, 3983, 3984, 3985, 3986, 3987, 3988, 3989, 3990, 3991, 3992, 3993, 3994, 3995, 3996, 3997, 3998, 3999, 4000, 4001, 4002, 4003, 4004, 4005, 4006, 4007, 4008, 4009, 4010, 4011, 4012, 4013, 4014, 4015, 4016, 4017, 4018, 4019, 4020, 4021, 4022, 4023, 4024, 4025, 4026, 4027, 4028, 4029, 4030, 4031, 4032, 4033, 4034, 4035, 4036, 4037, 4038, 4039, 4040, 4041, 4042, 4043, 4044, 4045, 4046, 4047, 4048, 4049, 4050, 4051, 4052, 4053, 4054, 4055, 4056, 4057, 4058, 4059, 4060, 4061, 4062, 4063, 4064, 4065, 4066, 4067, 4068, 4069, 4070, 4071, 4072, 4073, 4074, 4075, 4076, 4077, 4078, 4079, 4080, 4081, 4082, 4083, 4084, 4085, 4086, 4087, 4088, 4089, 4090, 4091, 4092, 4093, 4094, 4095, 4096, 4097, 4098, 4099, 4100, 4101, 4102, 4103, 4104, 4105, 4106, 4107, 4108, 4109, 4110, 4111, 4112, 4113, 4114, 4115, 4116, 4117, 4118, 4119, 4120, 4121, 4122, 4123, 4124, 4125, 4126, 4127, 4128, 4129, 4130, 4131, 4132, 4133, 4134, 4135, 4136, 4137, 4138, 4139, 4140, 4141, 4142, 4143, 4144, 4145, 4146, 4147, 4148, 4149, 4150, 4151, 4152, 4153, 4154, 4155, 4156, 4157, 4158, 4159, 4160, 4161, 4162, 4163, 4164, 4165, 4166, 4167, 4168, 4169, 4170, 4171, 4172, 4173, 4174, 4175, 4176, 4177, 4178, 4179, 4180, 4181, 4182, 4183, 4184, 4185, 4186, 4187, 4188, 4189, 4190, 4191, 4192, 4193, 4194, 4195, 4196, 4197, 4198, 4199, 4200, 4201, 4202, 4203, 4204, 4205, 4206, 4207, 4208, 4209, 4210, 4211, 4212, 4213, 4214, 4215, 4216, 4217, 4218, 4219, 4220, 4221, 4222, 4223, 4224, 4225, 4226, 4227, 4228, 4229, 4230, 4231, 4232, 4233, 4234, 4235, 4236, 4237, 4238, 4239, 4240, 4241, 4242, 4243, 4244, 4245, 4246, 4247, 4248, 4249, 4250, 4251, 4252, 4253, 4254, 4255, 4256, 4257, 4258, 4259, 4260, 4261, 4262, 4263, 4264, 4265, 4266, 4267, 4268, 4269, 4270, 4271, 4272, 4273, 4274, 4275, 4276, 4277, 4278, 4279, 4280, 4281, 4282, 4283, 4284, 4285, 4286, 4287, 4288, 4289, 4290, 4291, 4292, 4293, 4294, 4295, 4296, 4297, 4298, 4299, 4300, 4301, 4302, 4303, 4304, 4305, 4306, 4307, 4308, 4309, 4310, 4311, 4312, 4313, 4314, 4315, 4316, 4317, 4318, 4319, 4320, 4321, 4322, 4323, 4324, 4325, 4326, 4327, 4328, 4329, 4330, 4331, 4332, 4333, 4334, 4335, 4336, 4337, 4338, 4339, 4340, 4341, 4342, 4343, 4344, 4345, 4346, 4347, 4348, 4349, 4350, 4351, 4352, 4353, 4354, 4355, 4356, 4357, 4358, 4359, 4360, 4361, 4362, 4363, 4364, 4365, 4366, 4367, 4368, 4369, 4370, 4371, 4372, 4373, 4374, 4375, 4376, 4377, 4378, 4379, 4380, 4381, 4382, 4383, 4384, 4385, 4386, 4387, 4388, 4389, 4390, 4391, 4392, 4393, 4394, 4395, 4396, 4397, 4398, 4399, 4400, 4401, 4402, 4403, 4404, 4405, 4406, 4407, 4408, 4409, 4410, 4411, 4412, 4413, 4414, 4415, 4416, 4417, 4418, 4419, 4420, 4421, 4422, 4423, 4424, 4425, 4426, 4427, 4428, 4429, 4430, 4431, 4432, 4433, 4434, 4435, 4436, 4437, 4438, 4439, 4440, 4441, 4442, 4443, 4444, 4445, 4446, 4447, 4448, 4449, 4450, 4451, 4452, 4453, 4454, 4455, 4456, 4457, 4458, 4459, 4460, 4461, 4462, 4463, 4464, 4465, 4466, 4467, 4468, 4469, 4470, 4471, 4472, 4473, 4474, 4475, 4476, 4477, 4478, 4479, 4480, 4481, 4482, 4483, 4484, 4485, 4486, 4487, 4488, 4489, 4490, 4491, 4492, 4493, 4494, 4495, 4496, 4497, 4498, 4499, 4500, 4501, 4502, 4503, 4504, 4505, 4506, 4507, 4508, 4509, 4510, 4511, 4512, 4513, 4514, 4515, 4516, 4517, 4518, 4519, 4520, 4521, 4522, 4523, 4524, 4525, 4526, 4527, 4528, 4529, 4530, 4531, 4532, 4533, 4534, 4535, 4536, 4537, 4538, 4539, 4540, 4541, 4542, 4543, 4544, 4545, 4546, 4547, 4548, 4549, 4550, 4551, 4552, 4553, 4554, 4555, 4556, 4557, 4558, 4559, 4560, 4561, 4562, 4563, 4564, 4565, 4566, 4567, 4568, 4569, 4570, 4571, 4572, 4573, 4574, 4575, 4576, 4577, 4578, 4579, 4580, 4581, 4582, 4583, 4584, 4585, 4586, 4587, 4588, 4589, 4590, 4591, 4592, 4593, 4594, 4595, 4596, 4597, 4598, 4599, 4600, 4601, 4602, 4603, 4604, 4605, 4606, 4607, 4608, 4609, 4610, 4611, 4612, 4613, 4614, 4615, 4616, 4617, 4618, 4619, 4620, 4621, 4622, 4623, 4624, 4625, 4626, 4627, 4628, 4629, 4630, 4631, 4632, 4633, 4634, 4635, 4636, 4637, 4638, 4639, 4640, 4641, 4642, 4643, 4644, 4645, 4646, 4647, 4648, 4649, 4650, 4651, 4652, 4653, 4654, 4655, 4656, 4657, 4658, 4659, 4660, 4661, 4662, 4663, 4664, 4665, 4666, 4667, 4668, 4669, 4670, 4671, 4672, 4673, 4674, 4675, 4676, 4677, 4678, 4679, 4680, 4681, 4682, 4683, 4684, 4685, 4686, 4687, 4688, 4689, 4690, 4691, 4692, 4693, 4694, 4695, 4696, 4697, 4698, 4699, 4700, 4701, 4702, 4703, 4704, 4705, 4706, 4707, 4708, 4709, 4710, 4711, 4712, 4713, 4714, 4715, 4716, 4717, 4718, 4719, 4720, 4721, 4722, 4723, 4724, 4725, 4726, 4727, 4728, 4729, 4730, 4731, 4732, 4733, 4734, 4735, 4736, 4737, 4738, 4739, 4740, 4741, 4742, 4743, 4744, 4745, 4746, 4747, 4748, 4749, 4750, 4751, 4752, 4753, 4754, 4755, 4756, 4757, 4758, 4759, 4760, 4761, 4762, 4763, 4764, 4765, 4766, 4767, 4768, 4769, 4770, 4771, 4772, 4773, 4774, 4775, 4776, 4777, 4778, 4779, 4780, 4781, 4782, 4783, 4784, 4785, 4786, 4787, 4788, 4789, 4790, 4791, 4792, 4793, 4794, 4795, 4796, 4797, 4798, 4799, 4800, 4801, 4802, 4803, 4804, 4805, 4806, 4807, 4808, 4809, 4810, 4811, 4812, 4813, 4814, 4815, 4816, 4817, 4818, 4819, 4820, 4821, 4822, 4823, 4824, 4825, 4826, 4827, 4828, 4829, 4830, 4831, 4832, 4833, 4834, 4835, 4836, 4837, 4838, 4839, 4840, 4841, 4842, 4843, 4844, 4845, 4846, 4847, 4848, 4849, 4850, 4851, 4852, 4853, 4854, 4855, 4856, 4857, 4858, 4859, 4860, 4861, 4862, 4863, 4864, 4865, 4866, 4867, 4868, 4869, 4870, 4871, 4872, 4873, 4874, 4875, 4876, 4877, 4878, 4879, 4880, 4881, 4882, 4883, 4884, 4885, 4886, 4887, 4888, 4889, 4890, 4891, 4892, 4893, 4894, 4895, 4896, 4897, 4898, 4899, 4900, 4901, 4902, 4903, 4904, 4905, 4906, 4907, 4908, 4909, 4910, 4911, 4912, 4913, 4914, 4915, 4916, 4917, 4918, 4919, 4920, 4921, 4922, 4923, 4924, 4925, 4926, 4927, 4928, 4929, 4930, 4931, 4932, 4933, 4934, 4935, 4936, 4937, 4938, 4939, 4940, 4941, 4942, 4943, 4944, 4945, 4946, 4947, 4948, 4949, 4950, 4951, 4952, 4953, 4954, 4955, 4956, 4957, 4958, 4959, 4960, 4961, 4962, 4963, 4964, 4965, 4966, 4967, 4968, 4969, 4970, 4971, 4972, 4973, 4974, 4975, 4976, 4977, 4978, 4979, 4980, 4981, 4982, 4983, 4984, 4985, 4986, 4987, 4988, 4989, 4990, 4991, 4992, 4993, 4994, 4995, 4996, 4997, 4998, 4999], your vocabulary could be corrupted !\n"
|
234 |
+
]
|
235 |
+
}
|
236 |
+
],
|
237 |
+
"source": [
|
238 |
+
"\n",
|
239 |
+
"\n",
|
240 |
+
"ppi = \"Protein-Protein Interaction (PPI)\"\n",
|
241 |
+
"dti = \"Drug-Target Binding Affinity\"\n",
|
242 |
+
"\n",
|
243 |
+
"\n",
|
244 |
+
"model_paths={ppi:\"ibm/biomed.omics.bl.sm.ma-ted-458m\",dti: \"ibm/biomed.omics.bl.sm.ma-ted-458m.dti_bindingdb_pkd\"}\n",
|
245 |
+
"# Load Models\n",
|
246 |
+
"models=dict()\n",
|
247 |
+
"tokenizer_op = dict()\n",
|
248 |
+
"for model_type in [ppi,dti]:\n",
|
249 |
+
" models[model_type] = Mammal.from_pretrained(model_paths[model_type])\n",
|
250 |
+
" models[model_type].eval()\n",
|
251 |
+
" # Load Tokenizer\n",
|
252 |
+
" tokenizer_op[model_type] = ModularTokenizerOp.from_pretrained(model_paths[model_type])\n",
|
253 |
+
"\n"
|
254 |
+
]
|
255 |
+
},
|
256 |
+
{
|
257 |
+
"cell_type": "code",
|
258 |
+
"execution_count": 4,
|
259 |
+
"metadata": {},
|
260 |
+
"outputs": [],
|
261 |
+
"source": [
|
262 |
+
"\n",
|
263 |
+
"# Load Model\n",
|
264 |
+
"# model_dti = Mammal.from_pretrained()\n",
|
265 |
+
"# model_dti.eval()\n"
|
266 |
+
]
|
267 |
+
},
|
268 |
+
{
|
269 |
+
"cell_type": "code",
|
270 |
+
"execution_count": 23,
|
271 |
+
"metadata": {},
|
272 |
+
"outputs": [],
|
273 |
+
"source": [
|
274 |
+
"\n",
|
275 |
+
"\n",
|
276 |
+
"\n",
|
277 |
+
"#token for positive binding\n",
|
278 |
+
"positive_token_id=tokenizer_op[ppi].get_token_id(\"<1>\")\n",
|
279 |
+
"\n",
|
280 |
+
"# Default input proteins\n",
|
281 |
+
"protein_calmodulin = \"MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMISELDQDGFIDKEDLHDGDGKISFEEFLNLVNKEMTADVDGDGQVNYEEFVTMMTSK\"\n",
|
282 |
+
"protein_calcineurin = \"MSSKLLLAGLDIERVLAEKNFYKEWDTWIIEAMNVGDEEVDRIKEFKEDEIFEEAKTLGTAEMQEYKKQKLEEAIEGAFDIFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIRQMWDQNGDWDRIKELKFGEIKKLSAKDTRGTIFIKVFENLGTGVDSEYEDVSKYMLKHQ\"\n",
|
283 |
+
"\n",
|
284 |
+
"\n",
|
285 |
+
"# input\n",
|
286 |
+
"target_seq = \"NLMKRCTRGFRKLGKCTTLEEEKCKTLYPRGQCTCSDSKMNTHSCDCKSC\"\n",
|
287 |
+
"drug_seq = \"CC(=O)NCCC1=CNc2c1cc(OC)cc2\"\n",
|
288 |
+
"\n",
|
289 |
+
"def format_prompt_ppi(prot1,prot2):\n",
|
290 |
+
" # Formatting prompt to match pre-training syntax\n",
|
291 |
+
" return f\"<@TOKENIZER-TYPE=AA><BINDING_AFFINITY_CLASS><SENTINEL_ID_0><MOLECULAR_ENTITY><MOLECULAR_ENTITY_GENERAL_PROTEIN><SEQUENCE_NATURAL_START>{prot1}<SEQUENCE_NATURAL_END><MOLECULAR_ENTITY><MOLECULAR_ENTITY_GENERAL_PROTEIN><SEQUENCE_NATURAL_START>{prot2}<SEQUENCE_NATURAL_END><EOS>\"\n",
|
292 |
+
"def format_prompt_dti(prot,drug):\n",
|
293 |
+
" sample_dict = {\"target_seq\": target_seq, \"drug_seq\": drug_seq}\n",
|
294 |
+
" sample_dict = DtiBindingdbKdTask.data_preprocessing(\n",
|
295 |
+
" sample_dict=sample_dict,\n",
|
296 |
+
" tokenizer_op=tokenizer_op[dti],\n",
|
297 |
+
" target_sequence_key=\"target_seq\",\n",
|
298 |
+
" drug_sequence_key=\"drug_seq\",\n",
|
299 |
+
" norm_y_mean=None,\n",
|
300 |
+
" norm_y_std=None,\n",
|
301 |
+
" device=models[dti].device,\n",
|
302 |
+
" )\n",
|
303 |
+
" return sample_dict\n",
|
304 |
+
"\n",
|
305 |
+
"def run_prompt(prompt):\n",
|
306 |
+
" # Create and load sample\n",
|
307 |
+
" sample_dict = dict()\n",
|
308 |
+
" sample_dict[ENCODER_INPUTS_STR] = prompt\n",
|
309 |
+
"\n",
|
310 |
+
" # Tokenize\n",
|
311 |
+
" sample_dict=tokenizer_op[ppi](\n",
|
312 |
+
" sample_dict=sample_dict,\n",
|
313 |
+
" key_in=ENCODER_INPUTS_STR,\n",
|
314 |
+
" key_out_tokens_ids=ENCODER_INPUTS_TOKENS,\n",
|
315 |
+
" key_out_attention_mask=ENCODER_INPUTS_ATTENTION_MASK,\n",
|
316 |
+
" )\n",
|
317 |
+
" sample_dict[ENCODER_INPUTS_TOKENS] = torch.tensor(sample_dict[ENCODER_INPUTS_TOKENS])\n",
|
318 |
+
" sample_dict[ENCODER_INPUTS_ATTENTION_MASK] = torch.tensor(sample_dict[ENCODER_INPUTS_ATTENTION_MASK])\n",
|
319 |
+
"\n",
|
320 |
+
"\n",
|
321 |
+
" # Generate Prediction\n",
|
322 |
+
" batch_dict = models[ppi].generate(\n",
|
323 |
+
" [sample_dict],\n",
|
324 |
+
" output_scores=True,\n",
|
325 |
+
" return_dict_in_generate=True,\n",
|
326 |
+
" max_new_tokens=5,\n",
|
327 |
+
")\n",
|
328 |
+
"\n",
|
329 |
+
"\n",
|
330 |
+
" # Get output\n",
|
331 |
+
" generated_output = tokenizer_op[ppi]._tokenizer.decode(batch_dict[CLS_PRED][0])\n",
|
332 |
+
" score = batch_dict['model.out.scores'][0][1][positive_token_id].item()\n",
|
333 |
+
" \n",
|
334 |
+
" return generated_output,score\n",
|
335 |
+
"\n",
|
336 |
+
"def create_and_run_prompt(prot1, prot2):\n",
|
337 |
+
" prompt = format_prompt_ppi(prot1, prot2)\n",
|
338 |
+
" res=prompt, *run_prompt(prompt=prompt)\n",
|
339 |
+
" return res\n",
|
340 |
+
"\n",
|
341 |
+
"def create_and_run_prompt_dtb(prot, drug):\n",
|
342 |
+
" sample_dict = format_prompt_dti(prot, drug)\n",
|
343 |
+
" # Post-process the model's output\n",
|
344 |
+
" # batch_dict = model_dti.forward_encoder_only([sample_dict])\n",
|
345 |
+
" batch_dict = models[dti].forward_encoder_only([sample_dict])\n",
|
346 |
+
" batch_dict = DtiBindingdbKdTask.process_model_output(\n",
|
347 |
+
" batch_dict,\n",
|
348 |
+
" scalars_preds_processed_key=\"model.out.dti_bindingdb_kd\",\n",
|
349 |
+
" norm_y_mean=5.79384684128215,\n",
|
350 |
+
" norm_y_std=1.33808027428196,\n",
|
351 |
+
" )\n",
|
352 |
+
" ans = [\n",
|
353 |
+
" \"model.out.dti_bindingdb_kd\", float(batch_dict[\"model.out.dti_bindingdb_kd\"][0])\n",
|
354 |
+
" ]\n",
|
355 |
+
" res=sample_dict[\"data.query.encoder_input\"], *ans\n",
|
356 |
+
" return res\n",
|
357 |
+
"\n"
|
358 |
+
]
|
359 |
+
},
|
360 |
+
{
|
361 |
+
"cell_type": "code",
|
362 |
+
"execution_count": null,
|
363 |
+
"metadata": {},
|
364 |
+
"outputs": [],
|
365 |
+
"source": [
|
366 |
+
"\n"
|
367 |
+
]
|
368 |
+
},
|
369 |
+
{
|
370 |
+
"cell_type": "code",
|
371 |
+
"execution_count": 28,
|
372 |
+
"metadata": {},
|
373 |
+
"outputs": [],
|
374 |
+
"source": [
|
375 |
+
"def create_ppi_demo():\n",
|
376 |
+
" markup_text = f\"\"\"\n",
|
377 |
+
"# Mammal based Protein-Protein Interaction (PPI) demonstration\n",
|
378 |
+
"\n",
|
379 |
+
"Given two protein sequences, estimate if the proteins interact or not.\n",
|
380 |
+
"\n",
|
381 |
+
"### Using the model from \n",
|
382 |
+
"\n",
|
383 |
+
" ```{model_paths[ppi]} ```\n",
|
384 |
+
"\"\"\"\n",
|
385 |
+
" with gr.Group() as ppi_demo:\n",
|
386 |
+
" gr.Markdown(markup_text)\n",
|
387 |
+
" with gr.Row():\n",
|
388 |
+
" prot1 = gr.Textbox(\n",
|
389 |
+
" label=\"Protein 1 sequence\",\n",
|
390 |
+
" # info=\"standard\",\n",
|
391 |
+
" interactive=True,\n",
|
392 |
+
" lines=3,\n",
|
393 |
+
" value=protein_calmodulin,\n",
|
394 |
+
" )\n",
|
395 |
+
" prot2 = gr.Textbox(\n",
|
396 |
+
" label=\"Protein 2 sequence\",\n",
|
397 |
+
" # info=\"standard\",\n",
|
398 |
+
" interactive=True,\n",
|
399 |
+
" lines=3,\n",
|
400 |
+
" value=protein_calcineurin,\n",
|
401 |
+
" )\n",
|
402 |
+
" with gr.Row():\n",
|
403 |
+
" run_mammal = gr.Button(\"Run Mammal prompt for Protein-Protein Interaction\",variant='primary')\n",
|
404 |
+
" with gr.Row():\n",
|
405 |
+
" prompt_box = gr.Textbox(label=\"Mammal prompt\",lines=5)\n",
|
406 |
+
" \n",
|
407 |
+
" with gr.Row():\n",
|
408 |
+
" decoded = gr.Textbox(label=\"Mammal output\")\n",
|
409 |
+
" run_mammal.click(\n",
|
410 |
+
" fn=create_and_run_prompt,\n",
|
411 |
+
" inputs=[prot1,prot2],\n",
|
412 |
+
" outputs=[prompt_box,decoded,gr.Number(label='PPI score')]\n",
|
413 |
+
" )\n",
|
414 |
+
" with gr.Row():\n",
|
415 |
+
" gr.Markdown(\"```<SENTINEL_ID_0>``` contains the binding affinity class, which is ```<1>``` for interacting and ```<0>``` for non-interacting\")\n",
|
416 |
+
" ppi_demo.visible=False\n",
|
417 |
+
" return ppi_demo\n",
|
418 |
+
" \n",
|
419 |
+
" \n",
|
420 |
+
"def create_tdb_demo():\n",
|
421 |
+
" markup_text = f\"\"\"\n",
|
422 |
+
"# Mammal based Target-Drug binding affinity demonstration\n",
|
423 |
+
"\n",
|
424 |
+
"Given a protein sequence and a drug (in SMILES), estimate the binding affinity.\n",
|
425 |
+
"\n",
|
426 |
+
"### Using the model from \n",
|
427 |
+
"\n",
|
428 |
+
" ```{model_paths[dti]} ```\n",
|
429 |
+
"\"\"\"\n",
|
430 |
+
" with gr.Group() as tdb_demo:\n",
|
431 |
+
" gr.Markdown(markup_text)\n",
|
432 |
+
" with gr.Row():\n",
|
433 |
+
" prot = gr.Textbox(\n",
|
434 |
+
" label=\"Protein sequence\",\n",
|
435 |
+
" # info=\"standard\",\n",
|
436 |
+
" interactive=True,\n",
|
437 |
+
" lines=3,\n",
|
438 |
+
" value=target_seq\n",
|
439 |
+
" )\n",
|
440 |
+
" drug = gr.Textbox(\n",
|
441 |
+
" label=\"drug sequence (SMILES)\",\n",
|
442 |
+
" # info=\"standard\",\n",
|
443 |
+
" interactive=True,\n",
|
444 |
+
" lines=3,\n",
|
445 |
+
" value=drug_seq,\n",
|
446 |
+
" )\n",
|
447 |
+
" with gr.Row():\n",
|
448 |
+
" run_mammal = gr.Button(\"Run Mammal prompt for Protein-Protein Interaction\",variant='primary')\n",
|
449 |
+
" with gr.Row():\n",
|
450 |
+
" prompt_box = gr.Textbox(label=\"Mammal prompt\",lines=5)\n",
|
451 |
+
" \n",
|
452 |
+
" with gr.Row():\n",
|
453 |
+
" decoded = gr.Textbox(label=\"Mammal output\")\n",
|
454 |
+
" run_mammal.click(\n",
|
455 |
+
" fn=create_and_run_prompt_dtb,\n",
|
456 |
+
" inputs=[prot,drug],\n",
|
457 |
+
" outputs=[prompt_box,decoded,gr.Number(label='DTI score')]\n",
|
458 |
+
" )\n",
|
459 |
+
" with gr.Row():\n",
|
460 |
+
" gr.Markdown(\"```<SENTINEL_ID_0>``` contains the binding affinity class, which is ```<1>``` for interacting and ```<0>``` for non-interacting\")\n",
|
461 |
+
" tdb_demo.visible=False\n",
|
462 |
+
" return tdb_demo\n",
|
463 |
+
"\n"
|
464 |
+
]
|
465 |
+
},
|
466 |
+
{
|
467 |
+
"cell_type": "code",
|
468 |
+
"execution_count": 25,
|
469 |
+
"metadata": {},
|
470 |
+
"outputs": [],
|
471 |
+
"source": [
|
472 |
+
"\n",
|
473 |
+
"def create_application():\n",
|
474 |
+
" \n",
|
475 |
+
"\n",
|
476 |
+
" with gr.Blocks() as demo:\n",
|
477 |
+
" main_dropdown = gr.Dropdown(choices=[\"select demo\",ppi,dti])\n",
|
478 |
+
" main_dropdown.interactive=True\n",
|
479 |
+
" ppi_demo = create_ppi_demo()\n",
|
480 |
+
" dtb_demo = create_tdb_demo()\n",
|
481 |
+
" def set_ppi_vis(main_text):\n",
|
482 |
+
" return gr.Group(visible=main_text==ppi),gr.Group(visible=main_text==dti)\n",
|
483 |
+
" main_dropdown.change(set_ppi_vis, inputs=main_dropdown, outputs=[ppi_demo,dtb_demo])\n",
|
484 |
+
" \n",
|
485 |
+
" \n",
|
486 |
+
" # # part II\n",
|
487 |
+
" \n",
|
488 |
+
" # gr.Markdown(markup_text)\n",
|
489 |
+
" # with gr.Row():\n",
|
490 |
+
" # target = gr.Textbox(\n",
|
491 |
+
" # label=\"target sequence\",\n",
|
492 |
+
" # # info=\"standard\",\n",
|
493 |
+
" # interactive=True,\n",
|
494 |
+
" # lines=1,\n",
|
495 |
+
" # value=\"NLMKRCTRGFRKLGKCTTLEEEKCKTLYPRGQCTCSDSKMNTHSCDCKSC\",\n",
|
496 |
+
" # )\n",
|
497 |
+
" # drug = gr.Textbox(\n",
|
498 |
+
" # label=\"drug sequence\",\n",
|
499 |
+
" # # info=\"standard\",\n",
|
500 |
+
" # interactive=True,\n",
|
501 |
+
" # lines=1,\n",
|
502 |
+
" # value=\"CC(=O)NCCC1=CNc2c1cc(OC)cc2\",\n",
|
503 |
+
" # )\n",
|
504 |
+
" # with gr.Row():\n",
|
505 |
+
" # dt_run_mammal = gr.Button(\"Run Mammal prompt for drug-target binding affinity\",variant='primary')\n",
|
506 |
+
" # with gr.Row():\n",
|
507 |
+
" # dt_prompt_box = gr.Textbox(label=\"Mammal prompt\",lines=5)\n",
|
508 |
+
" \n",
|
509 |
+
" # with gr.Row():\n",
|
510 |
+
" # dt_decoded = gr.Textbox(label=\"Mammal output\")\n",
|
511 |
+
" # dt_run_mammal.click(\n",
|
512 |
+
" # fn=create_and_run_prompt,\n",
|
513 |
+
" # inputs=[target,drug],\n",
|
514 |
+
" # outputs=[dt_prompt_box,dt_decoded,gr.Number(label='PPI score')]\n",
|
515 |
+
" # )\n",
|
516 |
+
" # with gr.Row():\n",
|
517 |
+
" # gr.Markdown(\"```<SENTINEL_ID_0>``` contains the binding affinity class, which is ```<1>``` for interacting and ```<0>``` for non-interacting\")\n",
|
518 |
+
" \n",
|
519 |
+
" return demo\n",
|
520 |
+
"\n"
|
521 |
+
]
|
522 |
+
},
|
523 |
+
{
|
524 |
+
"cell_type": "code",
|
525 |
+
"execution_count": 29,
|
526 |
+
"metadata": {},
|
527 |
+
"outputs": [
|
528 |
+
{
|
529 |
+
"name": "stderr",
|
530 |
+
"output_type": "stream",
|
531 |
+
"text": [
|
532 |
+
"huggingface/tokenizers: The current process just got forked, after parallelism has already been used. Disabling parallelism to avoid deadlocks...\n",
|
533 |
+
"To disable this warning, you can either:\n",
|
534 |
+
"\t- Avoid using `tokenizers` before the fork if possible\n",
|
535 |
+
"\t- Explicitly set the environment variable TOKENIZERS_PARALLELISM=(true | false)\n"
|
536 |
+
]
|
537 |
+
},
|
538 |
+
{
|
539 |
+
"name": "stdout",
|
540 |
+
"output_type": "stream",
|
541 |
+
"text": [
|
542 |
+
"* Running on local URL: http://127.0.0.1:7865\n",
|
543 |
+
"\n",
|
544 |
+
"To create a public link, set `share=True` in `launch()`.\n"
|
545 |
+
]
|
546 |
+
},
|
547 |
+
{
|
548 |
+
"data": {
|
549 |
+
"text/html": [
|
550 |
+
"<div><iframe src=\"http://127.0.0.1:7865/\" width=\"100%\" height=\"500\" allow=\"autoplay; camera; microphone; clipboard-read; clipboard-write;\" frameborder=\"0\" allowfullscreen></iframe></div>"
|
551 |
+
],
|
552 |
+
"text/plain": [
|
553 |
+
"<IPython.core.display.HTML object>"
|
554 |
+
]
|
555 |
+
},
|
556 |
+
"metadata": {},
|
557 |
+
"output_type": "display_data"
|
558 |
+
},
|
559 |
+
{
|
560 |
+
"data": {
|
561 |
+
"text/plain": []
|
562 |
+
},
|
563 |
+
"execution_count": 29,
|
564 |
+
"metadata": {},
|
565 |
+
"output_type": "execute_result"
|
566 |
+
}
|
567 |
+
],
|
568 |
+
"source": [
|
569 |
+
"\n",
|
570 |
+
"demo = create_application()\n",
|
571 |
+
"\n",
|
572 |
+
"demo.launch(show_error=True, share=False)\n",
|
573 |
+
"\n"
|
574 |
+
]
|
575 |
+
},
|
576 |
+
{
|
577 |
+
"cell_type": "code",
|
578 |
+
"execution_count": null,
|
579 |
+
"metadata": {},
|
580 |
+
"outputs": [],
|
581 |
+
"source": [
|
582 |
+
"# demo.blocks[7].show_label = True\n",
|
583 |
+
"demo.children\n"
|
584 |
+
]
|
585 |
+
},
|
586 |
+
{
|
587 |
+
"cell_type": "code",
|
588 |
+
"execution_count": null,
|
589 |
+
"metadata": {},
|
590 |
+
"outputs": [],
|
591 |
+
"source": [
|
592 |
+
"i=-1"
|
593 |
+
]
|
594 |
+
},
|
595 |
+
{
|
596 |
+
"cell_type": "code",
|
597 |
+
"execution_count": null,
|
598 |
+
"metadata": {},
|
599 |
+
"outputs": [],
|
600 |
+
"source": [
|
601 |
+
"i = i+1\n",
|
602 |
+
"print(i)\n",
|
603 |
+
"demo.blocks[i].label"
|
604 |
+
]
|
605 |
+
},
|
606 |
+
{
|
607 |
+
"cell_type": "code",
|
608 |
+
"execution_count": null,
|
609 |
+
"metadata": {},
|
610 |
+
"outputs": [],
|
611 |
+
"source": [
|
612 |
+
"demo.blocks[7].value = \"changed\"\n",
|
613 |
+
"demo.blocks[7].visible = True "
|
614 |
+
]
|
615 |
+
},
|
616 |
+
{
|
617 |
+
"cell_type": "code",
|
618 |
+
"execution_count": null,
|
619 |
+
"metadata": {},
|
620 |
+
"outputs": [],
|
621 |
+
"source": [
|
622 |
+
"gr.close_all()"
|
623 |
+
]
|
624 |
+
},
|
625 |
+
{
|
626 |
+
"cell_type": "code",
|
627 |
+
"execution_count": null,
|
628 |
+
"metadata": {},
|
629 |
+
"outputs": [],
|
630 |
+
"source": [
|
631 |
+
"demo.close()"
|
632 |
+
]
|
633 |
+
},
|
634 |
+
{
|
635 |
+
"cell_type": "code",
|
636 |
+
"execution_count": null,
|
637 |
+
"metadata": {},
|
638 |
+
"outputs": [],
|
639 |
+
"source": [
|
640 |
+
"demo.visible=False"
|
641 |
+
]
|
642 |
+
},
|
643 |
+
{
|
644 |
+
"cell_type": "code",
|
645 |
+
"execution_count": null,
|
646 |
+
"metadata": {},
|
647 |
+
"outputs": [],
|
648 |
+
"source": [
|
649 |
+
"demo.clear()"
|
650 |
+
]
|
651 |
+
},
|
652 |
+
{
|
653 |
+
"cell_type": "code",
|
654 |
+
"execution_count": null,
|
655 |
+
"metadata": {},
|
656 |
+
"outputs": [],
|
657 |
+
"source": [
|
658 |
+
"def dropdown_change(val):\n",
|
659 |
+
" if val==\"other\":\n",
|
660 |
+
" visibility=False\n",
|
661 |
+
" else:\n",
|
662 |
+
" visibility=True\n",
|
663 |
+
" return gr.Radio([\"y\",\"N\",val], interactive=True, visible=visibility)\n",
|
664 |
+
"\n",
|
665 |
+
"with gr.Blocks() as d2:\n",
|
666 |
+
" n1 = gr.Radio([\"y\",\"N\"])\n",
|
667 |
+
" n3=gr.Radio([\"nothing\",\"here\"])\n",
|
668 |
+
" @gr.render(inputs=[n1])\n",
|
669 |
+
" def do_something(text, outputs=[n3]):\n",
|
670 |
+
" print(text)\n",
|
671 |
+
" # gr.Radio([text,\"not\"])\n",
|
672 |
+
" # n3=gr.Button(\"bbb\")\n",
|
673 |
+
" dr1 = gr.Dropdown(choices=[\"one\",\"two\",\"other\"], )\n",
|
674 |
+
" dr1.interactive=True\n",
|
675 |
+
" \n",
|
676 |
+
" b1=gr.Button(\"asf\",interactive=True,)\n",
|
677 |
+
" b1.click(dropdown_change, inputs=[n1], outputs=[n3] )\n",
|
678 |
+
" \n",
|
679 |
+
" dr1.change(fn=dropdown_change, inputs=[dr1], outputs=[n1])\n",
|
680 |
+
" \n",
|
681 |
+
"d2.launch()"
|
682 |
+
]
|
683 |
+
},
|
684 |
+
{
|
685 |
+
"cell_type": "code",
|
686 |
+
"execution_count": null,
|
687 |
+
"metadata": {},
|
688 |
+
"outputs": [],
|
689 |
+
"source": [
|
690 |
+
"n1=gr.Radio(gr.update(n1, kwargs={\"interactive\": False}))"
|
691 |
+
]
|
692 |
+
},
|
693 |
+
{
|
694 |
+
"cell_type": "code",
|
695 |
+
"execution_count": null,
|
696 |
+
"metadata": {},
|
697 |
+
"outputs": [],
|
698 |
+
"source": [
|
699 |
+
"gr.update(n1, kwargs={\"interactive\": False})"
|
700 |
+
]
|
701 |
+
},
|
702 |
+
{
|
703 |
+
"cell_type": "code",
|
704 |
+
"execution_count": null,
|
705 |
+
"metadata": {},
|
706 |
+
"outputs": [],
|
707 |
+
"source": [
|
708 |
+
"n1.visible"
|
709 |
+
]
|
710 |
+
},
|
711 |
+
{
|
712 |
+
"cell_type": "code",
|
713 |
+
"execution_count": null,
|
714 |
+
"metadata": {},
|
715 |
+
"outputs": [],
|
716 |
+
"source": []
|
717 |
+
}
|
718 |
+
],
|
719 |
+
"metadata": {
|
720 |
+
"kernelspec": {
|
721 |
+
"display_name": "mammal",
|
722 |
+
"language": "python",
|
723 |
+
"name": "python3"
|
724 |
+
},
|
725 |
+
"language_info": {
|
726 |
+
"codemirror_mode": {
|
727 |
+
"name": "ipython",
|
728 |
+
"version": 3
|
729 |
+
},
|
730 |
+
"file_extension": ".py",
|
731 |
+
"mimetype": "text/x-python",
|
732 |
+
"name": "python",
|
733 |
+
"nbconvert_exporter": "python",
|
734 |
+
"pygments_lexer": "ipython3",
|
735 |
+
"version": "3.10.0"
|
736 |
+
}
|
737 |
+
},
|
738 |
+
"nbformat": 4,
|
739 |
+
"nbformat_minor": 2
|
740 |
+
}
|
mammal_demo/__pycache__/__init__.cpython-310.pyc
ADDED
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mammal_demo/__pycache__/demo_framework.cpython-310.pyc
ADDED
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mammal_demo/__pycache__/dti_task.cpython-310.pyc
ADDED
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mammal_demo/__pycache__/ibm_theme.cpython-310.pyc
ADDED
Binary file (1.63 kB). View file
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|
mammal_demo/__pycache__/ppi_task.cpython-310.pyc
ADDED
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|
|
mammal_demo/__pycache__/ps_task.cpython-310.pyc
ADDED
Binary file (4.06 kB). View file
|
|
mammal_demo/__pycache__/tcr_task.cpython-310.pyc
ADDED
Binary file (5.68 kB). View file
|
|
mammal_demo/ibm_theme.py
ADDED
@@ -0,0 +1,76 @@
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|
|
|
1 |
+
from __future__ import annotations
|
2 |
+
from typing import Iterable
|
3 |
+
import gradio as gr
|
4 |
+
from gradio.themes.base import Base
|
5 |
+
from gradio.themes.utils import colors, fonts, sizes
|
6 |
+
from gradio.themes.utils.colors import Color
|
7 |
+
|
8 |
+
|
9 |
+
IBM_blue = Color(
|
10 |
+
name="blue",
|
11 |
+
c50="#edf5ff",
|
12 |
+
c100="#d0e2ff",
|
13 |
+
c200="#bfdbfe",
|
14 |
+
c300="#a6c8ff",
|
15 |
+
c400="#78a9ff",
|
16 |
+
c500="#4589ff",
|
17 |
+
c600="#0f62fe",
|
18 |
+
c700="#0043ce",
|
19 |
+
c800="#002d9c",
|
20 |
+
c900="#001d6c",
|
21 |
+
c950="#001141",
|
22 |
+
)
|
23 |
+
class IBMTheme(Base):
|
24 |
+
def __init__(
|
25 |
+
self,
|
26 |
+
*,
|
27 |
+
primary_hue: colors.Color | str = IBM_blue,
|
28 |
+
# secondary_hue: colors.Color | str = colors.blue,
|
29 |
+
# neutral_hue: colors.Color | str = colors.blue,
|
30 |
+
# spacing_size: sizes.Size | str = sizes.spacing_md,
|
31 |
+
# radius_size: sizes.Size | str = sizes.radius_md,
|
32 |
+
# text_size: sizes.Size | str = sizes.text_lg,
|
33 |
+
# font: fonts.Font
|
34 |
+
# | str
|
35 |
+
# | Iterable[fonts.Font | str] = (
|
36 |
+
# fonts.GoogleFont("Quicksand"),
|
37 |
+
# "ui-sans-serif",
|
38 |
+
# "sans-serif",
|
39 |
+
# ),
|
40 |
+
font_mono: fonts.Font
|
41 |
+
| str
|
42 |
+
| Iterable[fonts.Font | str] = (
|
43 |
+
fonts.GoogleFont("IBM Plex Mono"),
|
44 |
+
"ui-monospace",
|
45 |
+
"monospace",
|
46 |
+
),
|
47 |
+
):
|
48 |
+
super().__init__(
|
49 |
+
primary_hue=primary_hue,
|
50 |
+
# secondary_hue=secondary_hue,
|
51 |
+
# neutral_hue=neutral_hue,
|
52 |
+
# spacing_size=spacing_size,
|
53 |
+
# radius_size=radius_size,
|
54 |
+
# text_size=text_size,
|
55 |
+
# font=font,
|
56 |
+
font_mono=font_mono,
|
57 |
+
)
|
58 |
+
super().set(
|
59 |
+
body_background_fill="#8d8d8d @ 12%",
|
60 |
+
body_text_color_dark="white",
|
61 |
+
body_text_color="#161616",
|
62 |
+
body_background_fill_dark="",
|
63 |
+
# button_primary_background_fill="linear-gradient(90deg, *primary_300, *secondary_400)",
|
64 |
+
# button_primary_background_fill_hover="linear-gradient(90deg, *primary_200, *secondary_300)",
|
65 |
+
button_primary_text_color="white",
|
66 |
+
button_primary_text_color_dark="white",
|
67 |
+
# button_primary_background_fill_dark="linear-gradient(90deg, *primary_600, *secondary_800)",
|
68 |
+
# slider_color="*secondary_300",
|
69 |
+
# slider_color_dark="*secondary_600",
|
70 |
+
# block_title_text_weight="600",
|
71 |
+
block_border_width="3px",
|
72 |
+
block_border_color=IBM_blue.c500,
|
73 |
+
block_info_text_color="#990000",
|
74 |
+
# button_primary_shadow="*shadow_drop_lg",
|
75 |
+
# button_large_padding="32px",
|
76 |
+
)
|
modular.ipynb
ADDED
The diff for this file is too large to render.
See raw diff
|
|