diff --git a/stab_ESM_IF.ipynb b/stab_ESM_IF.ipynb
index d4b6620..6f06892 100644
--- a/stab_ESM_IF.ipynb
+++ b/stab_ESM_IF.ipynb
@@ -1,23 +1,10 @@
{
- "nbformat": 4,
- "nbformat_minor": 0,
- "metadata": {
- "colab": {
- "provenance": [],
- "gpuType": "T4"
- },
- "kernelspec": {
- "name": "python3",
- "display_name": "Python 3"
- },
- "language_info": {
- "name": "python"
- },
- "accelerator": "GPU"
- },
"cells": [
{
"cell_type": "markdown",
+ "metadata": {
+ "id": "AcjxZ9mXikrK"
+ },
"source": [
"# Absolute folding stabiity prediction via generative models\n",
"Colaboratory implementation of : **Cagiada M., Ovchinnikov S. & Lindorff-Larsen K.** - [Predicting absolute protein folding stability using generative models\n",
@@ -31,13 +18,13 @@
"\n",
"where $\\mathscr{L}_i^{WT}$ is the amino acid likelihood extracted from ESM-IF for the wild-type amino acid at position i, to evaluate the absolute stability ($\\Delta G_{f-u}$) for a specific protein folding.\n",
"\n"
- ],
- "metadata": {
- "id": "AcjxZ9mXikrK"
- }
+ ]
},
{
"cell_type": "markdown",
+ "metadata": {
+ "id": "a4dANSUAinaS"
+ },
"source": [
"Additional notes:\n",
"\n",
@@ -60,10 +47,7 @@
"\n",
"- An **alternative sequence** can be used in the input instead of the sequence extracted from the PDB file, **HOWEVER** it must be the same length as the original sequence.\n",
"****"
- ],
- "metadata": {
- "id": "a4dANSUAinaS"
- }
+ ]
},
{
"cell_type": "code",
@@ -117,7 +101,7 @@
" os.system(f\"pip install torch-spline-conv -f https://data.pyg.org/whl/torch-{TORCH}+{CUDA}.html\")\n",
" os.system(f\"pip install torch-geometric\")\n",
" os.system(f\"pip install biopython\")\n",
- " os.system(f\"pip install biotite\")\n",
+ " os.system(f\"pip install biotite==0.41\")\n",
"\n",
" print(\"installing esmfold...\")\n",
" # install esmfold\n",
@@ -150,6 +134,12 @@
},
{
"cell_type": "code",
+ "execution_count": null,
+ "metadata": {
+ "cellView": "form",
+ "id": "lWXN38psLY3u"
+ },
+ "outputs": [],
"source": [
"#@title PRELIMINARY OPERATIONS: Load EXTRA functions\n",
"#@markdown Run the cell to load the required functions\n",
@@ -201,16 +191,16 @@
"\n",
" score = token_probs[0,idx, mt_encoded]\n",
" return score.item()"
- ],
- "metadata": {
- "id": "lWXN38psLY3u",
- "cellView": "form"
- },
- "execution_count": null,
- "outputs": []
+ ]
},
{
"cell_type": "code",
+ "execution_count": null,
+ "metadata": {
+ "cellView": "form",
+ "id": "fbmpNhrvbKil"
+ },
+ "outputs": [],
"source": [
"#@title DATA UPLOADING\n",
"#@markdown Fill in the fields and run the cell to set up the job name, import the structure, select the chain and upload an alternative sequence (not mandatory).\n",
@@ -264,16 +254,16 @@
"\n",
"print('... Target sequence:', sequence_structure)\n",
"#@markdown ****"
- ],
- "metadata": {
- "id": "fbmpNhrvbKil",
- "cellView": "form"
- },
- "execution_count": null,
- "outputs": []
+ ]
},
{
"cell_type": "code",
+ "execution_count": null,
+ "metadata": {
+ "cellView": "form",
+ "id": "ocOnty1TP9Ec"
+ },
+ "outputs": [],
"source": [
"#@title MODEL RUN\n",
"#@markdown Run this cell to evaluate the ΔG for the selected structure and sequence\n",
@@ -303,31 +293,28 @@
" os.rename(f\"inputs/query_protein.pdb\",f\"outputs/{output_name_pdb}\")\n",
"except:\n",
" print('!!!! Data not saved, please re-upload the structure by running the uploading cell')\n"
- ],
- "metadata": {
- "id": "ocOnty1TP9Ec",
- "cellView": "form"
- },
- "execution_count": null,
- "outputs": []
+ ]
},
{
"cell_type": "code",
+ "execution_count": null,
+ "metadata": {
+ "cellView": "form",
+ "id": "HdIPxqSE6zWi"
+ },
+ "outputs": [],
"source": [
"#@title DOWNLOAD RESULTS \n",
"#@markdown **N.B:** This will download **ALL** the predictions produced during the current session as zip file\n",
"os.system( \"zip -r {} {}\".format( f\"dG_runs.zip\" , f\"outputs\" ) )\n",
"files.download(f\"dG_runs.zip\")\n"
- ],
- "metadata": {
- "id": "HdIPxqSE6zWi",
- "cellView": "form"
- },
- "execution_count": null,
- "outputs": []
+ ]
},
{
"cell_type": "markdown",
+ "metadata": {
+ "id": "0NULd4ycW4dw"
+ },
"source": [
"EXTRA \n",
"\n",
@@ -396,10 +383,23 @@
"citation here\n",
"\n",
"```\n"
- ],
- "metadata": {
- "id": "0NULd4ycW4dw"
- }
+ ]
+ }
+ ],
+ "metadata": {
+ "accelerator": "GPU",
+ "colab": {
+ "gpuType": "T4",
+ "provenance": []
+ },
+ "kernelspec": {
+ "display_name": "Python 3",
+ "name": "python3"
+ },
+ "language_info": {
+ "name": "python"
}
- ]
-}
\ No newline at end of file
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}