diff --git a/af2bind.ipynb b/af2bind.ipynb
index 8263f435..497ec592 100644
--- a/af2bind.ipynb
+++ b/af2bind.ipynb
@@ -3,8 +3,8 @@
{
"cell_type": "markdown",
"metadata": {
- "id": "view-in-github",
- "colab_type": "text"
+ "colab_type": "text",
+ "id": "view-in-github"
},
"source": [
"
"
@@ -123,7 +123,7 @@
" with open(f\"af2bind_params/attempt_7_2k_lam0-03/{model_type}.pickle\",\"rb\") as handle:\n",
" params_ = pickle.load(handle)\n",
" params_ = dict(**params_[\"~\"], **params_[\"linear\"])\n",
- " p = jax.tree_map(lambda x:np.asarray(x), params_)\n",
+ " p = jax.tree.map(lambda x:np.asarray(x), params_)\n",
"\n",
" # get predictions\n",
" x = (x - p[\"mean\"]) / p[\"std\"]\n",
@@ -135,6 +135,12 @@
},
{
"cell_type": "code",
+ "execution_count": null,
+ "metadata": {
+ "cellView": "form",
+ "id": "5r6hHIimktMH"
+ },
+ "outputs": [],
"source": [
"#@title **Run AF2BIND** 🔬\n",
"target_pdb = \"6w70\" #@param {type:\"string\"}\n",
@@ -201,13 +207,7 @@
"\n",
"print(\"\\n🧪Pymol Selection Cmd:\")\n",
"print(pymol_cmd)"
- ],
- "metadata": {
- "cellView": "form",
- "id": "5r6hHIimktMH"
- },
- "execution_count": null,
- "outputs": []
+ ]
},
{
"cell_type": "code",
@@ -327,6 +327,12 @@
},
{
"cell_type": "code",
+ "execution_count": null,
+ "metadata": {
+ "cellView": "form",
+ "id": "6LNbani6bCiz"
+ },
+ "outputs": [],
"source": [
"#@title **Activation analysis** (optional)\n",
"pbind_cutoff = 0.5 # @param [\"0.0\", \"0.5\", \"0.9\"] {type:\"raw\"}\n",
@@ -350,20 +356,14 @@
" color_continuous_scale=[\"red\", \"white\", \"blue\"],\n",
" )\n",
"fig.show()"
- ],
- "metadata": {
- "cellView": "form",
- "id": "6LNbani6bCiz"
- },
- "execution_count": null,
- "outputs": []
+ ]
}
],
"metadata": {
"accelerator": "GPU",
"colab": {
- "provenance": [],
- "include_colab_link": true
+ "include_colab_link": true,
+ "provenance": []
},
"kernelspec": {
"display_name": "Python 3",
@@ -375,4 +375,4 @@
},
"nbformat": 4,
"nbformat_minor": 0
-}
\ No newline at end of file
+}
diff --git a/af2bind_experimental.ipynb b/af2bind_experimental.ipynb
index 8fb64782..3f13e112 100644
--- a/af2bind_experimental.ipynb
+++ b/af2bind_experimental.ipynb
@@ -3,8 +3,8 @@
{
"cell_type": "markdown",
"metadata": {
- "id": "view-in-github",
- "colab_type": "text"
+ "colab_type": "text",
+ "id": "view-in-github"
},
"source": [
"
"
@@ -118,7 +118,7 @@
" with open(f\"af2bind_params/attempt_7_2k_lam0-03/{model_type}.pickle\",\"rb\") as handle:\n",
" params_ = pickle.load(handle)\n",
" params_ = dict(**params_[\"~\"], **params_[\"linear\"])\n",
- " p = jax.tree_map(lambda x:np.asarray(x), params_)\n",
+ " p = jax.tree.map(lambda x:np.asarray(x), params_)\n",
"\n",
" # get predictions\n",
" x = (x - p[\"mean\"]) / p[\"std\"]\n",
@@ -130,6 +130,12 @@
},
{
"cell_type": "code",
+ "execution_count": null,
+ "metadata": {
+ "cellView": "form",
+ "id": "5r6hHIimktMH"
+ },
+ "outputs": [],
"source": [
"#@title **Run AF2BIND** 🔬\n",
"target_pdb = \"6w70\" #@param {type:\"string\"}\n",
@@ -227,13 +233,7 @@
"\n",
"print(\"\\n🧪Pymol Selection Cmd:\")\n",
"print(pymol_cmd)"
- ],
- "metadata": {
- "cellView": "form",
- "id": "5r6hHIimktMH"
- },
- "execution_count": null,
- "outputs": []
+ ]
},
{
"cell_type": "code",
@@ -353,6 +353,12 @@
},
{
"cell_type": "code",
+ "execution_count": null,
+ "metadata": {
+ "cellView": "form",
+ "id": "6LNbani6bCiz"
+ },
+ "outputs": [],
"source": [
"#@title **Activation analysis** (optional)\n",
"pbind_cutoff = 0.5 # @param [\"0.0\", \"0.5\", \"0.9\"] {type:\"raw\"}\n",
@@ -376,20 +382,14 @@
" color_continuous_scale=[\"red\", \"white\", \"blue\"],\n",
" )\n",
"fig.show()"
- ],
- "metadata": {
- "cellView": "form",
- "id": "6LNbani6bCiz"
- },
- "execution_count": null,
- "outputs": []
+ ]
}
],
"metadata": {
"accelerator": "GPU",
"colab": {
- "provenance": [],
- "include_colab_link": true
+ "include_colab_link": true,
+ "provenance": []
},
"kernelspec": {
"display_name": "Python 3",
@@ -401,4 +401,4 @@
},
"nbformat": 4,
"nbformat_minor": 0
-}
\ No newline at end of file
+}
diff --git a/af2bind_large_pdb.ipynb b/af2bind_large_pdb.ipynb
index b4ff1870..2f322a01 100644
--- a/af2bind_large_pdb.ipynb
+++ b/af2bind_large_pdb.ipynb
@@ -128,7 +128,7 @@
" with open(f\"af2bind_params/attempt_7_2k_lam0-03/{model_type}.pickle\",\"rb\") as handle:\n",
" params_ = pickle.load(handle)\n",
" params_ = dict(**params_[\"~\"], **params_[\"linear\"])\n",
- " p = jax.tree_map(lambda x:np.asarray(x), params_)\n",
+ " p = jax.tree.map(lambda x:np.asarray(x), params_) # Changed jax.tree_map to jax.tree.map\n",
"\n",
" # get predictions\n",
" x = (x - p[\"mean\"]) / p[\"std\"]\n",