diff --git a/GetSLATM.ipynb b/GetSLATM.ipynb
index 2898b32..026e195 100644
--- a/GetSLATM.ipynb
+++ b/GetSLATM.ipynb
@@ -1,246 +1,226 @@
 {
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 68,
+   "execution_count": 1,
    "metadata": {},
    "outputs": [],
    "source": [
     "import qml "
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 69,
+   "execution_count": 2,
    "metadata": {},
    "outputs": [],
    "source": [
     "from glob import glob\n",
     "import numpy as np"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 70,
+   "execution_count": 3,
    "metadata": {},
    "outputs": [],
    "source": [
     "from rdkit import Chem"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 71,
+   "execution_count": 4,
    "metadata": {},
    "outputs": [],
    "source": [
     "target_xyzs = sorted(glob(\"targets/*.xyz\"))"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 72,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [],
    "source": [
     "def read_sdf(sdf):\n",
     "    with open(sdf, \"r\") as f:\n",
     "        txt = f.read().rstrip()\n",
     "    return txt"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 73,
+   "execution_count": 6,
    "metadata": {},
    "outputs": [],
    "source": [
     "def get_ncharges_coords(sdf):\n",
     "    mol = Chem.MolFromMolBlock(sdf)\n",
     "   #mol = Chem.AddHs(mol)\n",
     "    # rdkit molobj\n",
     "    ncharges = [atom.GetAtomicNum() for atom in mol.GetAtoms()]\n",
     "    conf = mol.GetConformer()\n",
     "    coords = np.asarray(conf.GetPositions())\n",
     "    return ncharges, coords"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 74,
+   "execution_count": 7,
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
        "['targets/qm9.sdf', 'targets/vitc.sdf', 'targets/vitd.sdf']"
       ]
      },
-     "execution_count": 74,
+     "execution_count": 7,
      "metadata": {},
      "output_type": "execute_result"
     }
    ],
    "source": [
     "target_files = sorted(glob(\"targets/*.sdf\"))\n",
     "target_files"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 75,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [],
    "source": [
     "target_sdfs = [read_sdf(x) for x in target_files]"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 76,
+   "execution_count": 9,
    "metadata": {},
    "outputs": [],
    "source": [
     "conf_data = [get_ncharges_coords(x) for x in target_sdfs]"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 77,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [],
    "source": [
     "ncharges_list, coords_list = zip(*conf_data)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 78,
+   "execution_count": 11,
    "metadata": {},
    "outputs": [],
    "source": [
     "# mbtypes separate to each target"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 79,
+   "execution_count": 12,
    "metadata": {},
    "outputs": [
     {
      "name": "stderr",
      "output_type": "stream",
      "text": [
       "/home/puck/anaconda3/envs/rdkit/lib/python3.7/site-packages/ipykernel_launcher.py:5: VisibleDeprecationWarning: Creating an ndarray from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray\n",
       "  \"\"\"\n"
      ]
     }
    ],
    "source": [
     "target_reps = np.array(\n",
     "[np.array(qml.representations.generate_slatm(coords_list[i], ncharges_list[i], \n",
     "                                    mbtypes=qml.representations.get_slatm_mbtypes([ncharges_list[i]]),\n",
     "                                            local=True))\n",
     "for i in range(len(ncharges_list))])"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 80,
+   "execution_count": 17,
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "(9, 3121)"
+       "(28, 857)"
       ]
      },
-     "execution_count": 80,
+     "execution_count": 17,
      "metadata": {},
      "output_type": "execute_result"
     }
    ],
    "source": [
-    "target_reps[0].shape"
+    "target_reps[2].shape"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 81,
+   "execution_count": 14,
    "metadata": {},
    "outputs": [],
    "source": [
     "target_labels = [t.split(\"/\")[-1].split(\".xyz\")[0] for t in target_sdfs]"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 82,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "np.savez(\"target_vector_data.npz\", \n",
-    "         target_labels=target_labels, \n",
-    "         target_reps=target_reps, \n",
-    "         target_ncharges=ncharges_list,)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 66,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "x = np.load(\"target_vector_data.npz\", allow_pickle=True)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 67,
+   "execution_count": 15,
    "metadata": {},
    "outputs": [
     {
-     "data": {
-      "text/plain": [
-       "['target_labels', 'target_reps', 'target_ncharges']"
-      ]
-     },
-     "execution_count": 67,
-     "metadata": {},
-     "output_type": "execute_result"
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/home/puck/anaconda3/envs/rdkit/lib/python3.7/site-packages/numpy/core/_asarray.py:136: VisibleDeprecationWarning: Creating an ndarray from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray\n",
+      "  return array(a, dtype, copy=False, order=order, subok=True)\n"
+     ]
     }
    ],
    "source": [
-    "x.files"
+    "np.savez(\"target_vector_data.npz\", \n",
+    "         target_labels=target_labels, \n",
+    "         target_reps=target_reps, \n",
+    "         target_ncharges=ncharges_list,)"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": []
   }
  ],
  "metadata": {
   "kernelspec": {
    "display_name": "Python 3",
    "language": "python",
    "name": "python3"
   },
   "language_info": {
    "codemirror_mode": {
     "name": "ipython",
     "version": 3
    },
    "file_extension": ".py",
    "mimetype": "text/x-python",
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
    "version": "3.7.9"
   }
  },
  "nbformat": 4,
  "nbformat_minor": 4
 }
diff --git a/amons_vector_data.npz b/amons_vector_data.npz
index c5a2e73..3f2ccae 100644
Binary files a/amons_vector_data.npz and b/amons_vector_data.npz differ
diff --git a/target_vector_data.npz b/target_vector_data.npz
index 04b63f6..ea70a24 100644
Binary files a/target_vector_data.npz and b/target_vector_data.npz differ