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rerun create_alchemical_network
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cookbook/create_alchemical_network.ipynb

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@@ -36,16 +36,7 @@
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"execution_count": 1,
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"id": "ba6d0d2f-03df-463f-8976-c15a2bdf65e5",
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"metadata": {},
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"outputs": [
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{
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"name": "stderr",
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"output_type": "stream",
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"text": [
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"/home/ialibay/software/mambaforge/install/envs/openfe/lib/python3.12/site-packages/openmoltools/utils.py:9: UserWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest/pkg_resources.html. The pkg_resources package is slated for removal as early as 2025-11-30. Refrain from using this package or pin to Setuptools<81.\n",
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" from pkg_resources import resource_filename\n"
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]
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}
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],
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"outputs": [],
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"source": [
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"import openfe, rdkit.Chem\n",
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"from openff.units import unit\n",
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},
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{
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"cell_type": "code",
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"execution_count": 9,
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"execution_count": 7,
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"id": "2da4dafb-20d6-4ce7-ab83-4690528097d6",
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"metadata": {
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"slideshow": {
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" transformation_name = transformation.name or transformation.key\n",
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" transformation.to_json(transformations_dir / f\"{n}_{transformation_name}.json\")"
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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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"id": "86eeead8-7db5-4240-ba30-dbbc218d65b5",
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"metadata": {},
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"outputs": [],
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"source": []
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}
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],
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"metadata": {
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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": "3.12.11"
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"version": "3.11.14"
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},
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"widgets": {
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"application/vnd.jupyter.widget-state+json": {

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