fix error in mlp and update data.ipynb in docs.

Author: PatReis

docs/source/data.ipynb

@@ -171,7 +171,7 @@
    "outputs": [
     {
      "data": {
-      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHoAAAB6CAYAAABwWUfkAAAAOXRFWHRTb2Z0d2FyZQBNYXRwbG90bGliIHZlcnNpb24zLjUuMSwgaHR0cHM6Ly9tYXRwbG90bGliLm9yZy/YYfK9AAAACXBIWXMAAAsTAAALEwEAmpwYAAAGeklEQVR4nO3bTUgbaRyA8Wd0QkZqg2Cz2BChFlkj/RB0od6017CXpfbW+4KFhS1s9+BZNh7KHpYWytLb4mVzdi+FaqGwF4VaqFFku5BsFKwgUduJ+Zg9uLbWbTLJzCSZzPyf68y874QfmSTzThTDMAwkz9fR6hOQmpNA+ySB9kkC7ZME2icJtE9SrR749iBPcjlDajtHTi8S0lRifSFuj0Xp7Q46eY6SAyn1/o5+md7j4eImSxs7AOSL5Q/bNLUDA5gcCjM9MchIf4+T5yrZqC7o3/78m9mFFHqxRLWjFAU0tZOZeIw745ccOE3JbjVfuo+R13hfKJvuaxjwvlBidmENQLBdUE1fxl6m95hdSNWEfLr3hTKzCylWM3tWzk1ysJqgHy5uohdLlibQiyUeLW5aOlZyLlPotwd5ljZ2qn4mV8sw4Nn6DrsHeWsDSI5kCp1cztieRAGSK/bHkaxnCp3azn3yE8pKerFMamvf1hiSvUyhc3rRkYlyesGRcSRrmUKHNMs3z86ME3BkHMlaptCxvhBB1d4tcU3tIHbxvK0xJHuZCk6NRW1PYgBTo/bHkaxnCn2hO8jEl2EUxdoEigI3h8Ky0NHiarom350cRFM7LU2gqZ1MTw5aOlZyrpqgR/p7mInH6ArU+VldOuLbG2GuR3ssnJrkZDXL3Rm/xEx8mK5Ap+ll/Hj1qoPdp7/y/ddfceXKFR48eEA6nbZ7vpLF6l6PXs3s8Whxk2frOygc3ww56WQ9+uZQmOnJQeZ+vMv8/DwAwWCQo6MjMpkMkUjEydcg1VDd0CftHuRJrmRIbe2T0wuEtACxi+eZGv34hMnz58+Jx+McHh6iKAqJRIL79+87+gKk2rIMXUulUone3l50XQdgYGCAV69eoarO3ISRaq+h0ACJRIJz585x69YthoeHiUQigt2CGg59umw2K9gtqqmP+0YiEdbW1shms1y7do1i0ZkFE8m8pj/XLditqSUP8At282vZPzUEu7m19C85gt28Wv7fK8FuTi2HBsFuRq6ABsFudK6BBsFuZK6CBsFuVK6DBsFuRK6EBsF2OtdCg2A7mauhQbCdyvXQINhO1BbQINh2axtoEGw7tRU0CLbV2g4aBNtKbQkNgl1vbQsNgl1PbQ0Ngl1rbQ8Ngl1LnoAGwTbLM9Ag2NXyFDQIdqU8Bw2C/bk8CQ2CfTbPQoNgn87T0CDYJ3keGgQbfAINn2JfvXrVd9i+gYaP2FtbW757Z/sKGvx7GfcdNPgT25fQ4D9s30KDv7B9DQ3+wfY9NPgDW6D/y+vYAn0qL2ML9Jm8ii3Qn8mL2AJdIa9hC3SVvIQt0CZ5BVuga8gL2AJdY+2OLdB11M7YAl1n7Yot0BZqR2yBtli7YQu0jdoJW6Bt1i7YAu1A7YAt0A7ldmyBdjA3Ywu0w7kVW6AbkBuxBbpBuQ1boBuYm7AFusG5BVugm5AbsAW6SbUaW6CbWCXsbDbb8LkFusmdxZ6bmyMajZJOpxs6r2IYhtHQGaTPls1muXz5MkdHR6iqSiKR4N69ew2bT23YyFLVkskkhmFgGAaFQoEnT578D/rtQZ7kcobUdo6cXiSkqcT6Qtwei9LbHaxrPoFuUe/evaOrq4tAIMDh4SGvX7/mzZs3DAwM8DK9x8PFTZY2dgDIF8sfjtPUbX5+usHkUJjpiUFG+ntqmk8u3S2sXC7z4sULHj9+zPz8PKOjo3z3y+/89Mc6erFENRlFAU3tZCYe4874JdO5BNol7e/v880PD8iEb6Cfegeb1RXoYCY+bIot37pd0l97Jf75YrwuZID3hTKzCylWM3tV9xNol/RwcRO9WLJ0rF4s8Whxs+o+Au2C3h7kWdrYqfqZXC3DgGfrO+we5CvuI9AuKLmcsT2GAiRXKo8j0C4otZ375CeUlfRimdTWfsXtAu2CcrozCxw5vVBxm0C7oJDmzH2rkBaouE2gXVCsL0RQtUehqR3ELp6vuF2gXdDUWNT2GAYwNVp5HIF2QRe6g0x8GUZRrB2vKHBzKFx1oUOgXdLdyUE0tdPSsZrayfTkYNV9BNoljfT3MBOP0RWoj+T4XneM69GeqvvJMqWLOlmYmF1IyeqVH1rN7PFocZNn6zso8MlCh6Z2YHD8mTw9OWj6Tj5JoF3c7kGe5EqG1NY+Ob1ASAsQu3ieqdH6nzARaJ8kX8Z8kkD7JIH2SQLtkwTaJwm0T/oXuPkZChtuIuIAAAAASUVORK5CYII=\n",
+      "image/png": "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\n",
       "text/plain": [
        "<Figure size 108x108 with 1 Axes>"
       ]
@@ -292,6 +292,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
+      "Is list: True\n",
       "New length of graph: 2\n",
       "Labels (list): [array([0]), array([1])]\n",
       "<MemoryGraphList [{'edge_indices': array([[0, 1],\n",
@@ -308,6 +309,7 @@
     "    GraphDict({\"edge_indices\": [[0, 0]], \"graph_label\": [1]}), \n",
     "    GraphDict({\"graph_label\": [0]})\n",
     "])\n",
+    "print(\"Is list: %s\" % isinstance(graph_list, list))\n",
     "\n",
     "# Remove graphs without certain property\n",
     "graph_list.clean([\"edge_indices\"])\n",
@@ -763,9 +765,9 @@
        "<MoleculeNetDataset [{'node_symbol': array(['C', 'C', 'C'], dtype='<U1'), 'node_number': array([6, 6, 6]), 'edge_indices': array([[0, 1],\n",
        "       [1, 0],\n",
        "       [1, 2],\n",
-       "       [2, 1]], dtype=int64), 'edge_number': array([1, 1, 1, 1]), 'graph_size': array(3), 'node_coordinates': array([[ 9.1340e-01,  7.4800e-02, -1.0000e-03],\n",
-       "       [ 2.4325e+00,  5.0800e-02, -1.6400e-02],\n",
-       "       [ 2.9657e+00, -1.1462e+00, -7.8530e-01]]), 'graph_labels': array([1, 0.1], dtype=object), 'node_attributes': array([[ 1.        ,  0.        ,  0.        ,  3.        , -0.06564544],\n",
+       "       [2, 1]], dtype=int64), 'edge_number': array([1, 1, 1, 1]), 'graph_size': array(3), 'node_coordinates': array([[ 0.995 ,  0.0682,  0.0729],\n",
+       "       [ 2.515 ,  0.0682,  0.0729],\n",
+       "       [ 3.0216, -1.244 ,  0.6489]]), 'graph_labels': array([1, 0.1], dtype=object), 'node_attributes': array([[ 1.        ,  0.        ,  0.        ,  3.        , -0.06564544],\n",
        "       [ 1.        ,  0.        ,  0.        ,  2.        , -0.05903836],\n",
        "       [ 1.        ,  0.        ,  0.        ,  3.        , -0.06564544]],\n",
        "      dtype=float32), 'edge_attributes': array([[1., 0.],\n",

kgcnn/layers/mlp.py

@@ -304,7 +304,7 @@ def call(self, inputs, **kwargs):
             tf.Tensor: MLP forward pass.
         """
         x = inputs
-        for i in range(len(self._conf_units)):
+        for i in range(self._depth):
             x = self.mlp_dense_layer_list[i](x, **kwargs)
             if self._conf_use_dropout[i]:
                 x = self.mlp_dropout_layer_list[i](x, **kwargs)
@@ -375,7 +375,7 @@ def call(self, inputs, **kwargs):
             tf.Tensor: MLP forward pass.
         """
         x, relations = inputs
-        for i in range(len(self._conf_units)):
+        for i in range(self._depth):
             x = self.mlp_dense_layer_list[i]([x, relations], **kwargs)
             if self._conf_use_dropout[i]:
                 x = self.mlp_dropout_layer_list[i](x, **kwargs)