89 lines
1.9 KiB
Plaintext
Executable File
89 lines
1.9 KiB
Plaintext
Executable File
{
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"cells": [
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{
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"cell_type": "code",
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"execution_count": 4,
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"metadata": {},
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"{'H': 1, 'F': 1, 'Cl': 1, 'Br': 1, 'I': 1, 'B': 3, 'B+1': 2, 'B-1': 4, 'O': 2, 'O+1': 3, 'O-1': 1, 'N': 3, 'N+1': 4, 'N-1': 2, 'C': 4, 'C+1': 5, 'C-1': 3, 'P': 5, 'P+1': 6, 'P-1': 4, 'S': 6, 'S+1': 7, 'S-1': 5, '?': 8}\n"
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]
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}
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],
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"source": [
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"import selfies as sf\n",
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"\n",
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"# 获取默认的语义约束字典\n",
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"constraints = sf.get_preset_constraints(\"default\")\n",
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"print(constraints)\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 5,
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"metadata": {},
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"outputs": [],
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"source": [
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"import selfies as sf\n",
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"new_constraints = sf.get_preset_constraints(\"default\")"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 6,
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"metadata": {},
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"outputs": [],
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"source": [
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"sf.set_semantic_constraints(new_constraints)"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"smiles_dataset = [\"COC\", \"FCF\", \"O=O\", \"O=Cc1ccccc1\"]\n",
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"selfies_dataset = list(map(sf.encoder, smiles_dataset))"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"alphabet = sf.get_alphabet_from_selfies(selfies_dataset)\n",
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"alphabet.add(\"[nop]\")\n",
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"\n",
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"alphabet = list(sorted(alphabet))\n",
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"alphabet"
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]
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}
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],
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"metadata": {
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"kernelspec": {
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"display_name": "frage",
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"language": "python",
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"name": "python3"
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},
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"language_info": {
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"codemirror_mode": {
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"name": "ipython",
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"version": 3
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},
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"file_extension": ".py",
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"mimetype": "text/x-python",
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
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"version": "3.10.16"
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}
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},
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"nbformat": 4,
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"nbformat_minor": 2
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}
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