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{
"cells": [
{
"cell_type": "markdown",
"id": "9d9b6eb8-9edb-44bd-9e5a-3a6ea67f5117",
"metadata": {},
"source": [
"### Import library"
]
},
{
"cell_type": "code",
"execution_count": 1,
"id": "c3ac4418",
"metadata": {},
"outputs": [],
"source": [
"from load import SELFIES"
]
},
{
"cell_type": "markdown",
"id": "790061cf-5470-4564-987e-aa2e492337db",
"metadata": {},
"source": [
"### Initialize and load"
]
},
{
"cell_type": "code",
"execution_count": 2,
"id": "85847f26-e2f4-475a-a88e-41fd9cccfc0f",
"metadata": {},
"outputs": [],
"source": [
"model = SELFIES()"
]
},
{
"cell_type": "code",
"execution_count": 3,
"id": "095e864c",
"metadata": {
"scrolled": true
},
"outputs": [],
"source": [
"model.load(checkpoint=\"bart-2908.pickle\")"
]
},
{
"cell_type": "markdown",
"id": "55f1a68c-c462-4dee-9139-9befb469f176",
"metadata": {},
"source": [
"### Example to get embeddings"
]
},
{
"cell_type": "code",
"execution_count": 4,
"id": "2357ef0a",
"metadata": {},
"outputs": [
{
"data": {
"application/vnd.jupyter.widget-view+json": {
"model_id": "b494cbf9878a4f5c8f4093e38fb82fd5",
"version_major": 2,
"version_minor": 0
},
"text/plain": [
"Map: 0%| | 0/3 [00:00<?, ? examples/s]"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"smiles_list = [\"CCO\", \"O=C=O\", \"OC(=O)c1ccccc1C(=O)O\"]\n",
"embeddings = model.encode(smiles_list)"
]
},
{
"cell_type": "code",
"execution_count": 5,
"id": "3871c513-d0a9-4e70-9c18-3f0b491e07b2",
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"(3, 1024)"
]
},
"execution_count": 5,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"embeddings.shape"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "289a8795-d6d8-4828-b2b2-b4d4a97a4604",
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.10.8"
}
},
"nbformat": 4,
"nbformat_minor": 5
}
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