diff --git a/GetSLATMAmons.ipynb b/GetSLATMAmons.ipynb index 01c05e5..a055aee 100644 --- a/GetSLATMAmons.ipynb +++ b/GetSLATMAmons.ipynb @@ -1,460 +1,461 @@ { "cells": [ { "cell_type": "code", - "execution_count": 86, + "execution_count": 18, "metadata": {}, "outputs": [], "source": [ "import qml " ] }, { "cell_type": "code", - "execution_count": 87, + "execution_count": 19, "metadata": {}, "outputs": [], "source": [ "from glob import glob\n", "import numpy as np" ] }, { "cell_type": "code", - "execution_count": 88, + "execution_count": 20, "metadata": {}, "outputs": [], "source": [ "from rdkit import Chem" ] }, { "cell_type": "code", - "execution_count": 89, + "execution_count": 21, "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": 90, + "execution_count": 22, "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": 91, + "execution_count": 23, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "['targets/qm9.sdf', 'targets/vitc.sdf', 'targets/vitd.sdf']" ] }, - "execution_count": 91, + "execution_count": 23, "metadata": {}, "output_type": "execute_result" } ], "source": [ "target_sdfs = sorted(glob(\"targets/*.sdf\"))\n", "target_sdfs" ] }, { "cell_type": "code", - "execution_count": 92, + "execution_count": 24, "metadata": {}, "outputs": [], "source": [ "qm9_amons_files = sorted(glob(\"amons-qm9/*.sdf\"))" ] }, { "cell_type": "code", - "execution_count": 93, + "execution_count": 25, "metadata": {}, "outputs": [], "source": [ "qm9_amons_sdfs = [read_sdf(x) for x in qm9_amons_files]" ] }, { "cell_type": "code", - "execution_count": 94, + "execution_count": 26, "metadata": {}, "outputs": [], "source": [ "conf_data = [get_ncharges_coords(x) for x in qm9_amons_sdfs]" ] }, { "cell_type": "code", - "execution_count": 95, + "execution_count": 27, "metadata": {}, "outputs": [], "source": [ "ncharges_list, coords_list = zip(*conf_data)" ] }, { "cell_type": "code", - "execution_count": 96, + "execution_count": 28, "metadata": {}, "outputs": [], "source": [ "qm9_ncharges = ncharges_list" ] }, { "cell_type": "code", - "execution_count": 97, + "execution_count": 29, "metadata": {}, "outputs": [], "source": [ "mbtypes = qml.representations.get_slatm_mbtypes(ncharges_list)" ] }, { "cell_type": "code", - "execution_count": 103, + "execution_count": 30, "metadata": {}, "outputs": [], "source": [ "qm9_reps = [np.array(qml.representations.generate_slatm(coords_list[i], ncharges_list[i], mbtypes,\n", " local=True)) for i in \n", " range(len(ncharges_list))]" ] }, { "cell_type": "code", - "execution_count": 104, + "execution_count": 31, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "/home/puck/anaconda3/envs/rdkit/lib/python3.7/site-packages/ipykernel_launcher.py:1: 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", " \"\"\"Entry point for launching an IPython kernel.\n" ] } ], "source": [ "qm9_reps = np.array(qm9_reps)" ] }, { "cell_type": "code", - "execution_count": 105, + "execution_count": 32, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "(1, 3121)" ] }, - "execution_count": 105, + "execution_count": 32, "metadata": {}, "output_type": "execute_result" } ], "source": [ "qm9_reps[0].shape" ] }, { "cell_type": "code", - "execution_count": 106, + "execution_count": 33, "metadata": {}, "outputs": [], "source": [ "qm9_amons_labels = [t.split(\"/\")[-1].split(\".sdf\")[0] for t in qm9_amons_files]" ] }, { "cell_type": "code", - "execution_count": 107, + "execution_count": 34, "metadata": {}, "outputs": [], "source": [ "vitc_amons_files = sorted(glob(\"amons-vitc/*.sdf\"))" ] }, { "cell_type": "code", - "execution_count": 108, + "execution_count": 35, "metadata": {}, "outputs": [], "source": [ "vitc_amons_sdfs = [read_sdf(x) for x in vitc_amons_files]" ] }, { "cell_type": "code", - "execution_count": 109, + "execution_count": 36, "metadata": {}, "outputs": [], "source": [ "conf_data = [get_ncharges_coords(x) for x in vitc_amons_sdfs]" ] }, { "cell_type": "code", - "execution_count": 110, + "execution_count": 37, "metadata": {}, "outputs": [], "source": [ "ncharges_list, coords_list = zip(*conf_data)" ] }, { "cell_type": "code", - "execution_count": 111, + "execution_count": 38, "metadata": {}, "outputs": [], "source": [ "vitc_ncharges = ncharges_list" ] }, { "cell_type": "code", - "execution_count": 112, + "execution_count": 39, "metadata": {}, "outputs": [], "source": [ "mbtypes = qml.representations.get_slatm_mbtypes(ncharges_list)" ] }, { "cell_type": "code", - "execution_count": 113, + "execution_count": 40, "metadata": {}, "outputs": [], "source": [ "vitc_reps = [np.array(qml.representations.generate_slatm(coords_list[i], ncharges_list[i], \n", " mbtypes, local=True)) for i in \n", " range(len(ncharges_list))]" ] }, { "cell_type": "code", - "execution_count": 114, + "execution_count": 41, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "/home/puck/anaconda3/envs/rdkit/lib/python3.7/site-packages/ipykernel_launcher.py:1: 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", " \"\"\"Entry point for launching an IPython kernel.\n" ] } ], "source": [ "vitc_reps = np.array(vitc_reps)" ] }, { "cell_type": "code", - "execution_count": 115, + "execution_count": 42, "metadata": {}, "outputs": [], "source": [ "vitc_amons_labels = [t.split(\"/\")[-1].split(\".sdf\")[0] for t in vitc_amons_files]" ] }, { "cell_type": "code", - "execution_count": 116, + "execution_count": 43, "metadata": {}, "outputs": [], "source": [ "vitd_amons_files = sorted(glob(\"amons-vitd/*.sdf\"))" ] }, { "cell_type": "code", - "execution_count": 117, + "execution_count": 44, "metadata": {}, "outputs": [], "source": [ "vitd_amons_sdfs = [read_sdf(x) for x in vitd_amons_files]" ] }, { "cell_type": "code", - "execution_count": 118, + "execution_count": 45, "metadata": {}, "outputs": [], "source": [ "conf_data = [get_ncharges_coords(x) for x in vitd_amons_sdfs]" ] }, { "cell_type": "code", - "execution_count": 119, + "execution_count": 46, "metadata": {}, "outputs": [], "source": [ "ncharges_list, coords_list = zip(*conf_data)" ] }, { "cell_type": "code", - "execution_count": 120, + "execution_count": 47, "metadata": {}, "outputs": [], "source": [ "vitd_ncharges = ncharges_list" ] }, { "cell_type": "code", - "execution_count": 121, + "execution_count": 48, + "metadata": {}, + "outputs": [], + "source": [ + "mbtypes = qml.representations.get_slatm_mbtypes(ncharges_list)" + ] + }, + { + "cell_type": "code", + "execution_count": 49, "metadata": {}, "outputs": [], "source": [ "vitd_reps = [np.array(qml.representations.generate_slatm(coords_list[i], ncharges_list[i], \n", " mbtypes, local=True)) for i \n", " in range(len(ncharges_list))]" ] }, { "cell_type": "code", - "execution_count": 122, + "execution_count": 50, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "/home/puck/anaconda3/envs/rdkit/lib/python3.7/site-packages/ipykernel_launcher.py:1: 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", " \"\"\"Entry point for launching an IPython kernel.\n" ] } ], "source": [ "vitd_reps = np.array(vitd_reps)" ] }, { "cell_type": "code", - "execution_count": 123, + "execution_count": 51, "metadata": {}, "outputs": [], "source": [ "vitd_amons_labels = [t.split(\"/\")[-1].split(\".sdf\")[0] for t in vitd_amons_files]" ] }, { "cell_type": "code", - "execution_count": 124, + "execution_count": 52, "metadata": {}, "outputs": [], "source": [ "# np save " ] }, { "cell_type": "code", - "execution_count": 125, + "execution_count": 53, "metadata": {}, - "outputs": [], + "outputs": [ + { + "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": [ "np.savez(\"amons_vector_data.npz\", \n", " vitd_amons_labels=vitd_amons_labels,\n", " vitc_amons_labels=vitc_amons_labels,\n", " qm9_amons_labels=qm9_amons_labels,\n", " vitd_amons_ncharges=vitd_ncharges,\n", " vitc_amons_ncharges=vitc_ncharges,\n", " qm9_amons_ncharges=qm9_ncharges,\n", " vitd_amons_slatms=vitd_reps,\n", " vitc_amons_slatms=vitc_reps,\n", " qm9_amons_slatms=qm9_reps)" ] }, { "cell_type": "code", - "execution_count": 82, - "metadata": {}, - "outputs": [], - "source": [ - "x = np.load(\"amons_vector_data.npz\", allow_pickle=True)" - ] - }, - { - "cell_type": "code", - "execution_count": 84, + "execution_count": 54, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "['vitd_amons_labels',\n", - " 'vitc_amons_labels',\n", - " 'qm9_amons_labels',\n", - " 'vitd_amons_ncharges',\n", - " 'vitc_amons_ncharges',\n", - " 'qm9_amons_ncharges',\n", - " 'vitd_amons_slatms',\n", - " 'vitc_amons_slatms',\n", - " 'qm9_amons_slatms']" + "(1, 857)" ] }, - "execution_count": 84, + "execution_count": 54, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "list(x)" + "vitd_reps[0].shape" ] }, { "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-vitc/amons/frag_01_c00001.sdf b/amons-vitc/amons/frag_01_c00001.sdf deleted file mode 100644 index f4b7361..0000000 --- a/amons-vitc/amons/frag_01_c00001.sdf +++ /dev/null @@ -1,14 +0,0 @@ -none - RDKit 3D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - -0.2990 -0.3443 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6361 -0.3328 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4599 -1.1193 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1471 -0.5535 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1273 0.6283 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 5 1 0 -M END diff --git a/amons-vitc/amons/frag_02_c00001.sdf b/amons-vitc/amons/frag_02_c00001.sdf deleted file mode 100644 index d071c6d..0000000 --- a/amons-vitc/amons/frag_02_c00001.sdf +++ /dev/null @@ -1,10 +0,0 @@ -none - RDKit 3D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - 0.7028 -1.3555 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5224 -0.8986 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0574 -0.6400 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 3 1 0 -M END diff --git a/amons-vitc/amons/frag_03_c00001.sdf b/amons-vitc/amons/frag_03_c00001.sdf deleted file mode 100644 index 1d81f29..0000000 --- a/amons-vitc/amons/frag_03_c00001.sdf +++ /dev/null @@ -1,16 +0,0 @@ -none - RDKit 3D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 0.4138 0.9540 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6926 0.6749 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2940 0.1653 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0497 1.9765 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0567 -0.3476 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4004 1.4636 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 3 - 1 3 1 0 - 1 4 1 0 - 2 5 1 0 - 2 6 1 0 -M END diff --git a/amons-vitc/amons/frag_04_c00001.sdf b/amons-vitc/amons/frag_04_c00001.sdf deleted file mode 100644 index d4d4d2e..0000000 --- a/amons-vitc/amons/frag_04_c00001.sdf +++ /dev/null @@ -1,12 +0,0 @@ -none - RDKit 3D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 2.9115 -1.3930 -0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8813 -0.7636 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9366 -1.2573 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8372 0.3343 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 - 2 3 1 0 - 2 4 1 0 -M END diff --git a/amons-vitc/amons/frag_05_c00001.sdf b/amons-vitc/amons/frag_05_c00001.sdf deleted file mode 100644 index 66bd34a..0000000 --- a/amons-vitc/amons/frag_05_c00001.sdf +++ /dev/null @@ -1,20 +0,0 @@ -none - RDKit 3D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - -0.3101 -0.3482 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4710 -0.7497 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5854 -0.4243 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1957 -0.6736 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5515 -0.9982 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0112 0.6842 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7699 -1.7821 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3326 -0.0997 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 5 1 0 - 1 6 1 0 - 2 4 1 0 - 2 7 1 0 - 2 8 1 0 -M END diff --git a/amons-vitc/amons/frag_06_c00001.sdf b/amons-vitc/amons/frag_06_c00001.sdf deleted file mode 100644 index 9bbbc6d..0000000 --- a/amons-vitc/amons/frag_06_c00001.sdf +++ /dev/null @@ -1,16 +0,0 @@ -none - RDKit 3D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 0.6964 -1.3489 0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2930 -0.3498 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3477 -0.0603 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5417 -0.9644 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2590 -0.7506 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0422 0.5178 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 4 1 0 - 2 3 1 0 - 2 5 1 0 - 2 6 1 0 -M END diff --git a/amons-vitc/amons/frag_07_c00001.sdf b/amons-vitc/amons/frag_07_c00001.sdf deleted file mode 100644 index 6d57ed3..0000000 --- a/amons-vitc/amons/frag_07_c00001.sdf +++ /dev/null @@ -1,14 +0,0 @@ -none - RDKit 3D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - 2.9079 -1.3866 -0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8766 -0.7741 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7073 -1.3489 0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7765 0.3206 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0016 -0.6892 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 - 2 3 1 0 - 2 4 1 0 - 3 5 1 0 -M END diff --git a/amons-vitc/amons/frag_08_c00001.sdf b/amons-vitc/amons/frag_08_c00001.sdf deleted file mode 100644 index e5e6ff1..0000000 --- a/amons-vitc/amons/frag_08_c00001.sdf +++ /dev/null @@ -1,18 +0,0 @@ -none - RDKit 3D - - 7 6 0 0 0 0 0 0 0 0999 V2000 - 0.4355 0.9555 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6916 0.5944 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6527 1.5114 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4901 1.0371 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3203 0.2191 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1412 1.9993 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0392 -0.4303 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 3 - 2 3 1 0 - 1 5 1 0 - 1 6 1 0 - 2 7 1 0 - 3 4 1 0 -M END diff --git a/amons-vitc/amons/frag_09_c00001.sdf b/amons-vitc/amons/frag_09_c00001.sdf deleted file mode 100644 index f14b796..0000000 --- a/amons-vitc/amons/frag_09_c00001.sdf +++ /dev/null @@ -1,22 +0,0 @@ -none - RDKit 3D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - 0.4893 0.8129 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7912 0.7067 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3904 -0.3445 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8129 -0.2091 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0234 1.7959 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2988 -0.2529 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3797 1.5867 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1524 -1.2950 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2151 -0.4101 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 3 - 1 3 1 0 - 1 5 1 0 - 2 6 1 0 - 2 7 1 0 - 3 4 1 0 - 3 8 1 0 - 3 9 1 0 -M END diff --git a/amons-vitc/amons/frag_10_c00001.sdf b/amons-vitc/amons/frag_10_c00001.sdf deleted file mode 100644 index acc0989..0000000 --- a/amons-vitc/amons/frag_10_c00001.sdf +++ /dev/null @@ -1,26 +0,0 @@ -none - RDKit 3D - - 11 10 0 0 0 0 0 0 0 0999 V2000 - -0.3254 -0.3427 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4748 -0.7639 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7618 -0.0404 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5455 -0.5676 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2166 -0.5537 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5734 -0.3601 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0588 -0.2557 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5888 -0.8767 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1317 0.7311 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6281 -1.8453 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6451 1.0430 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 2 3 1 0 - 1 4 1 0 - 1 8 1 0 - 1 9 1 0 - 2 5 1 0 - 2 10 1 0 - 3 6 1 0 - 3 7 1 0 - 3 11 1 0 -M END diff --git a/amons-vitc/amons/frag_11_c00001.sdf b/amons-vitc/amons/frag_11_c00001.sdf deleted file mode 100644 index a8138d9..0000000 --- a/amons-vitc/amons/frag_11_c00001.sdf +++ /dev/null @@ -1,22 +0,0 @@ -none - RDKit 3D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - -1.4872 -0.7489 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7823 -0.0434 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6476 1.3388 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2435 -0.6172 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6085 -0.4509 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0122 -0.1558 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4922 1.7630 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6551 -0.3261 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5567 -1.8187 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 2 3 1 0 - 1 4 1 0 - 1 8 1 0 - 1 9 1 0 - 2 5 1 0 - 2 6 1 0 - 3 7 1 0 -M END diff --git a/amons-vitc/amons/frag_11_c00002.sdf b/amons-vitc/amons/frag_11_c00002.sdf deleted file mode 100644 index 5f8340d..0000000 --- a/amons-vitc/amons/frag_11_c00002.sdf +++ /dev/null @@ -1,22 +0,0 @@ -none - RDKit 3D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - -0.3077 -0.3451 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4704 -0.7466 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7696 -2.1222 -0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5382 -0.5402 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2375 -0.5782 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9748 -2.6299 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5845 -0.9309 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0751 0.7167 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3622 -0.1660 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 2 3 1 0 - 1 4 1 0 - 1 7 1 0 - 1 8 1 0 - 2 5 1 0 - 2 9 1 0 - 3 6 1 0 -M END diff --git a/amons-vitc/amons/frag_12_c00001.sdf b/amons-vitc/amons/frag_12_c00001.sdf deleted file mode 100644 index ca5956e..0000000 --- a/amons-vitc/amons/frag_12_c00001.sdf +++ /dev/null @@ -1,20 +0,0 @@ -none - RDKit 3D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 0.4164 0.9437 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1644 2.1666 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6917 0.6629 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7131 1.5053 -0.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1093 2.0499 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5236 0.9731 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2814 0.1470 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0164 -0.3656 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 3 2 0 - 3 4 1 0 - 1 7 1 0 - 2 5 1 0 - 3 8 1 0 - 4 6 1 0 -M END diff --git a/amons-vitc/amons/frag_13_c00001.sdf b/amons-vitc/amons/frag_13_c00001.sdf deleted file mode 100644 index 6e0334a..0000000 --- a/amons-vitc/amons/frag_13_c00001.sdf +++ /dev/null @@ -1,24 +0,0 @@ -none - RDKit 3D - - 10 9 0 0 0 0 0 0 0 0999 V2000 - -1.4962 -0.7493 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7571 -2.1346 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7795 -0.0275 -0.0146 C 0 0 0 0 0 0 0 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b/amons-vitc/amons/frag_17_c00001.sdf deleted file mode 100644 index 35c39c0..0000000 --- a/amons-vitc/amons/frag_17_c00001.sdf +++ /dev/null @@ -1,24 +0,0 @@ -none - RDKit 3D - - 10 9 0 0 0 0 0 0 0 0999 V2000 - 0.4270 0.9304 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7114 1.5130 -0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7064 0.6686 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3202 -0.3320 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5230 0.9766 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7252 -0.2737 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0321 1.9309 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0812 -0.3464 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2989 -1.2547 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1370 -0.4671 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 - 1 4 1 0 - 2 3 1 0 - 1 7 1 0 - 2 5 1 0 - 3 8 1 0 - 4 6 1 0 - 4 9 1 0 - 4 10 1 0 -M END diff --git a/amons-vitc/amons/frag_18_c00001.sdf b/amons-vitc/amons/frag_18_c00001.sdf deleted file mode 100644 index 71c7010..0000000 --- a/amons-vitc/amons/frag_18_c00001.sdf +++ 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O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6999 -0.2386 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2424 -0.5948 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0297 -2.6318 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5375 0.9850 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3724 -1.2072 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3710 -0.1619 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0323 1.9343 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0862 -0.3439 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 4 1 0 - 2 3 1 0 - 4 5 2 0 - 5 6 1 0 - 1 7 1 0 - 1 11 1 0 - 2 8 1 0 - 2 12 1 0 - 3 9 1 0 - 4 13 1 0 - 5 14 1 0 - 6 10 1 0 -M END diff --git a/amons-vitc/amons/frag_34_c00001.sdf b/amons-vitc/amons/frag_34_c00001.sdf deleted file mode 100644 index 36e657c..0000000 --- a/amons-vitc/amons/frag_34_c00001.sdf +++ /dev/null @@ -1,28 +0,0 @@ -none - RDKit 3D - - 12 11 0 0 0 0 0 0 0 0999 V2000 - 2.9134 -1.3958 -0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8821 -0.7692 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7111 -1.3392 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3116 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- 6 17 1 0 - 7 13 1 0 -M END diff --git a/amons-vitc/amons/i-raw/frag_01_c00001_raw.sdf b/amons-vitc/amons/i-raw/frag_01_c00001_raw.sdf deleted file mode 100644 index b438f12..0000000 --- a/amons-vitc/amons/i-raw/frag_01_c00001_raw.sdf +++ /dev/null @@ -1,14 +0,0 @@ -none - RDKit 3D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - -0.2990 -0.3443 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6203 -0.3714 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4699 -1.1204 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1435 -0.6365 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2167 0.5993 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 5 1 0 -M END diff --git a/amons-vitc/amons/i-raw/frag_02_c00001_raw.sdf b/amons-vitc/amons/i-raw/frag_02_c00001_raw.sdf deleted file mode 100644 index ef999d9..0000000 --- a/amons-vitc/amons/i-raw/frag_02_c00001_raw.sdf +++ /dev/null @@ -1,10 +0,0 @@ -none - RDKit 3D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - 0.7028 -1.3555 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5528 -0.9346 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0178 -0.6640 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 3 1 0 -M END diff --git a/amons-vitc/amons/i-raw/frag_03_c00001_raw.sdf b/amons-vitc/amons/i-raw/frag_03_c00001_raw.sdf deleted file mode 100644 index e7db723..0000000 --- a/amons-vitc/amons/i-raw/frag_03_c00001_raw.sdf +++ /dev/null @@ -1,16 +0,0 @@ -none - RDKit 3D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 0.4109 0.9546 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6955 0.6743 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1048 0.0110 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0645 1.9448 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8415 -0.4145 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5282 1.3449 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 3 - 1 3 1 0 - 1 4 1 0 - 2 5 1 0 - 2 6 1 0 -M END diff --git a/amons-vitc/amons/i-raw/frag_04_c00001_raw.sdf b/amons-vitc/amons/i-raw/frag_04_c00001_raw.sdf deleted file mode 100644 index 00192ab..0000000 --- a/amons-vitc/amons/i-raw/frag_04_c00001_raw.sdf +++ /dev/null @@ -1,12 +0,0 @@ -none - RDKit 3D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 2.9028 -1.3876 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8889 -0.7682 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9348 -1.2406 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7429 0.3206 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 - 2 3 1 0 - 2 4 1 0 -M END diff --git a/amons-vitc/amons/i-raw/frag_05_c00001_raw.sdf b/amons-vitc/amons/i-raw/frag_05_c00001_raw.sdf deleted file mode 100644 index 70ae59e..0000000 --- a/amons-vitc/amons/i-raw/frag_05_c00001_raw.sdf +++ /dev/null @@ -1,20 +0,0 @@ -none - RDKit 3D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - -0.2990 -0.3443 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4821 -0.7536 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6203 -0.3714 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2117 -0.5410 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4699 -1.1204 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2167 0.5993 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7057 -1.8197 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4220 -0.2382 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 5 1 0 - 1 6 1 0 - 2 4 1 0 - 2 7 1 0 - 2 8 1 0 -M END diff --git a/amons-vitc/amons/i-raw/frag_06_c00001_raw.sdf b/amons-vitc/amons/i-raw/frag_06_c00001_raw.sdf deleted file mode 100644 index da10fff..0000000 --- a/amons-vitc/amons/i-raw/frag_06_c00001_raw.sdf +++ /dev/null @@ -1,16 +0,0 @@ -none - RDKit 3D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 0.7028 -1.3555 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2990 -0.3443 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6203 -0.3714 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5528 -0.9346 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1435 -0.6365 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2167 0.5993 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 4 1 0 - 2 3 1 0 - 2 5 1 0 - 2 6 1 0 -M END diff --git a/amons-vitc/amons/i-raw/frag_07_c00001_raw.sdf b/amons-vitc/amons/i-raw/frag_07_c00001_raw.sdf deleted file mode 100644 index f7aad01..0000000 --- a/amons-vitc/amons/i-raw/frag_07_c00001_raw.sdf +++ /dev/null @@ -1,14 +0,0 @@ -none - RDKit 3D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - 2.9028 -1.3876 -0.1673 O 0 0 0 0 0 0 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a/amons-vitc/amons/i-raw/frag_09_c00001_raw.sdf b/amons-vitc/amons/i-raw/frag_09_c00001_raw.sdf deleted file mode 100644 index 40ba48c..0000000 --- a/amons-vitc/amons/i-raw/frag_09_c00001_raw.sdf +++ /dev/null @@ -1,22 +0,0 @@ -none - RDKit 3D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - 0.4109 0.9546 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6955 0.6743 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2990 -0.3443 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6203 -0.3714 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0645 1.9448 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8415 -0.4145 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5282 1.3449 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4699 -1.1204 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1435 -0.6365 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 3 - 1 3 1 0 - 1 5 1 0 - 2 6 1 0 - 2 7 1 0 - 3 4 1 0 - 3 8 1 0 - 3 9 1 0 -M END diff --git a/amons-vitc/amons/i-raw/frag_10_c00001_raw.sdf b/amons-vitc/amons/i-raw/frag_10_c00001_raw.sdf deleted file mode 100644 index adc8ef9..0000000 --- a/amons-vitc/amons/i-raw/frag_10_c00001_raw.sdf +++ /dev/null @@ -1,26 +0,0 @@ -none - RDKit 3D - - 11 10 0 0 0 0 0 0 0 0999 V2000 - -0.2990 -0.3443 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4821 -0.7536 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7831 -0.0401 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6203 -0.3714 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2117 -0.5410 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5805 -0.4898 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0118 -0.2042 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4699 -1.1204 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2167 0.5993 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7057 -1.8197 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6828 1.0315 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 2 3 1 0 - 1 4 1 0 - 1 8 1 0 - 1 9 1 0 - 2 5 1 0 - 2 10 1 0 - 3 6 1 0 - 3 7 1 0 - 3 11 1 0 -M END diff --git a/amons-vitc/amons/i-raw/frag_11_c00001_raw.sdf b/amons-vitc/amons/i-raw/frag_11_c00001_raw.sdf deleted file mode 100644 index ca81f14..0000000 --- a/amons-vitc/amons/i-raw/frag_11_c00001_raw.sdf +++ /dev/null @@ -1,22 +0,0 @@ -none - RDKit 3D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - -1.4821 -0.7536 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7831 -0.0401 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6534 1.3458 -0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2117 -0.5410 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5805 -0.4898 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0118 -0.2042 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4770 1.7942 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6376 -0.4614 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7057 -1.8197 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 2 3 1 0 - 1 4 1 0 - 1 8 1 0 - 1 9 1 0 - 2 5 1 0 - 2 6 1 0 - 3 7 1 0 -M END diff --git a/amons-vitc/amons/i-raw/frag_11_c00002_raw.sdf b/amons-vitc/amons/i-raw/frag_11_c00002_raw.sdf deleted file mode 100644 index b059427..0000000 --- a/amons-vitc/amons/i-raw/frag_11_c00002_raw.sdf +++ /dev/null @@ -1,22 +0,0 @@ -none - RDKit 3D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - -0.2990 -0.3443 0.5460 C 0 0 0 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a/amons-vitc/amons/i-raw/frag_45_c00001_raw.sdf b/amons-vitc/amons/i-raw/frag_45_c00001_raw.sdf deleted file mode 100644 index dca8fd4..0000000 --- a/amons-vitc/amons/i-raw/frag_45_c00001_raw.sdf +++ /dev/null @@ -1,34 +0,0 @@ -none - RDKit 3D - - 15 14 0 0 0 0 0 0 0 0999 V2000 - 2.9028 -1.3876 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8889 -0.7682 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7028 -1.3555 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2990 -0.3443 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4821 -0.7536 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7831 -0.0401 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6534 1.3458 -0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6203 -0.3714 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2117 -0.5410 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5805 -0.4898 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0118 -0.2042 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4770 1.7942 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7429 0.3206 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2167 0.5993 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 - 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amons-vitd/frag_04_c00001.sdf rename to amons-vitd/frag_004_c00001.sdf diff --git a/amons-vitd/frag_05_c00001.sdf b/amons-vitd/frag_005_c00001.sdf similarity index 100% rename from amons-vitd/frag_05_c00001.sdf rename to amons-vitd/frag_005_c00001.sdf diff --git a/amons-vitd/frag_06_c00001.sdf b/amons-vitd/frag_006_c00001.sdf similarity index 100% rename from amons-vitd/frag_06_c00001.sdf rename to amons-vitd/frag_006_c00001.sdf diff --git a/amons-vitd/frag_07_c00001.sdf b/amons-vitd/frag_007_c00001.sdf similarity index 100% rename from amons-vitd/frag_07_c00001.sdf rename to amons-vitd/frag_007_c00001.sdf diff --git a/amons-vitd/frag_08_c00001.sdf b/amons-vitd/frag_008_c00001.sdf similarity index 100% rename from amons-vitd/frag_08_c00001.sdf rename to amons-vitd/frag_008_c00001.sdf diff --git a/amons-vitd/frag_09_c00001.sdf b/amons-vitd/frag_009_c00001.sdf similarity index 100% rename from amons-vitd/frag_09_c00001.sdf rename to amons-vitd/frag_009_c00001.sdf diff --git a/amons-vitd/frag_09_c00002.sdf b/amons-vitd/frag_009_c00002.sdf similarity index 100% rename from amons-vitd/frag_09_c00002.sdf rename to amons-vitd/frag_009_c00002.sdf diff --git a/amons-vitd/frag_09_c00003.sdf b/amons-vitd/frag_009_c00003.sdf similarity index 100% rename from amons-vitd/frag_09_c00003.sdf rename to amons-vitd/frag_009_c00003.sdf diff --git a/amons-vitd/frag_10_c00001.sdf b/amons-vitd/frag_010_c00001.sdf similarity index 100% rename from amons-vitd/frag_10_c00001.sdf rename to amons-vitd/frag_010_c00001.sdf diff --git a/amons-vitd/frag_11_c00001.sdf b/amons-vitd/frag_011_c00001.sdf similarity index 100% rename from amons-vitd/frag_11_c00001.sdf rename to amons-vitd/frag_011_c00001.sdf diff --git a/amons-vitd/frag_12_c00001.sdf b/amons-vitd/frag_012_c00001.sdf similarity index 100% rename from amons-vitd/frag_12_c00001.sdf rename to amons-vitd/frag_012_c00001.sdf diff --git a/amons-vitd/frag_13_c00001.sdf b/amons-vitd/frag_013_c00001.sdf similarity index 100% rename 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from amons-vitd/frag_68_c00001.sdf rename to amons-vitd/frag_068_c00001.sdf diff --git a/amons-vitd/frag_69_c00001.sdf b/amons-vitd/frag_069_c00001.sdf similarity index 100% rename from amons-vitd/frag_69_c00001.sdf rename to amons-vitd/frag_069_c00001.sdf diff --git a/amons-vitd/frag_69_c00002.sdf b/amons-vitd/frag_069_c00002.sdf similarity index 100% rename from amons-vitd/frag_69_c00002.sdf rename to amons-vitd/frag_069_c00002.sdf diff --git a/amons-vitd/frag_69_c00003.sdf b/amons-vitd/frag_069_c00003.sdf similarity index 100% rename from amons-vitd/frag_69_c00003.sdf rename to amons-vitd/frag_069_c00003.sdf diff --git a/amons-vitd/frag_69_c00004.sdf b/amons-vitd/frag_069_c00004.sdf similarity index 100% rename from amons-vitd/frag_69_c00004.sdf rename to amons-vitd/frag_069_c00004.sdf diff --git a/amons-vitd/frag_69_c00005.sdf b/amons-vitd/frag_069_c00005.sdf similarity index 100% rename from amons-vitd/frag_69_c00005.sdf rename to amons-vitd/frag_069_c00005.sdf diff --git a/amons-vitd/frag_69_c00006.sdf b/amons-vitd/frag_069_c00006.sdf similarity index 100% rename from amons-vitd/frag_69_c00006.sdf rename to amons-vitd/frag_069_c00006.sdf diff --git a/amons-vitd/frag_70_c00001.sdf b/amons-vitd/frag_070_c00001.sdf similarity index 100% rename from amons-vitd/frag_70_c00001.sdf rename to amons-vitd/frag_070_c00001.sdf diff --git a/amons-vitd/frag_70_c00002.sdf b/amons-vitd/frag_070_c00002.sdf similarity index 100% rename from amons-vitd/frag_70_c00002.sdf rename to amons-vitd/frag_070_c00002.sdf diff --git a/amons-vitd/frag_71_c00001.sdf b/amons-vitd/frag_071_c00001.sdf similarity index 100% rename from amons-vitd/frag_71_c00001.sdf rename to amons-vitd/frag_071_c00001.sdf diff --git a/amons-vitd/frag_71_c00002.sdf b/amons-vitd/frag_071_c00002.sdf similarity index 100% rename from amons-vitd/frag_71_c00002.sdf rename to amons-vitd/frag_071_c00002.sdf diff --git a/amons-vitd/frag_71_c00003.sdf b/amons-vitd/frag_071_c00003.sdf similarity index 100% rename from amons-vitd/frag_71_c00003.sdf rename to amons-vitd/frag_071_c00003.sdf diff --git a/amons-vitd/frag_72_c00001.sdf b/amons-vitd/frag_072_c00001.sdf similarity index 100% rename from amons-vitd/frag_72_c00001.sdf rename to amons-vitd/frag_072_c00001.sdf diff --git a/amons-vitd/frag_72_c00002.sdf b/amons-vitd/frag_072_c00002.sdf similarity index 100% rename from amons-vitd/frag_72_c00002.sdf rename to amons-vitd/frag_072_c00002.sdf diff --git a/amons-vitd/frag_72_c00003.sdf b/amons-vitd/frag_072_c00003.sdf similarity index 100% rename from amons-vitd/frag_72_c00003.sdf rename to amons-vitd/frag_072_c00003.sdf diff --git a/amons-vitd/frag_72_c00004.sdf b/amons-vitd/frag_072_c00004.sdf similarity index 100% rename from amons-vitd/frag_72_c00004.sdf rename to amons-vitd/frag_072_c00004.sdf diff --git a/amons-vitd/frag_72_c00005.sdf b/amons-vitd/frag_072_c00005.sdf similarity index 100% rename from amons-vitd/frag_72_c00005.sdf rename to amons-vitd/frag_072_c00005.sdf diff --git a/amons-vitd/frag_73_c00001.sdf b/amons-vitd/frag_073_c00001.sdf similarity index 100% rename from amons-vitd/frag_73_c00001.sdf rename to amons-vitd/frag_073_c00001.sdf diff --git a/amons-vitd/frag_74_c00001.sdf b/amons-vitd/frag_074_c00001.sdf similarity index 100% rename from amons-vitd/frag_74_c00001.sdf rename to amons-vitd/frag_074_c00001.sdf diff --git a/amons-vitd/frag_74_c00002.sdf b/amons-vitd/frag_074_c00002.sdf similarity index 100% rename from amons-vitd/frag_74_c00002.sdf rename to amons-vitd/frag_074_c00002.sdf diff --git a/amons-vitd/frag_75_c00001.sdf b/amons-vitd/frag_075_c00001.sdf similarity index 100% rename from amons-vitd/frag_75_c00001.sdf rename to amons-vitd/frag_075_c00001.sdf diff --git a/amons-vitd/frag_75_c00002.sdf b/amons-vitd/frag_075_c00002.sdf similarity index 100% rename from amons-vitd/frag_75_c00002.sdf rename to amons-vitd/frag_075_c00002.sdf diff --git a/amons-vitd/frag_75_c00003.sdf b/amons-vitd/frag_075_c00003.sdf similarity index 100% rename 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a/amons-vitd/frag_75_c00009.sdf b/amons-vitd/frag_075_c00009.sdf similarity index 100% rename from amons-vitd/frag_75_c00009.sdf rename to amons-vitd/frag_075_c00009.sdf diff --git a/amons-vitd/frag_75_c00010.sdf b/amons-vitd/frag_075_c00010.sdf similarity index 100% rename from amons-vitd/frag_75_c00010.sdf rename to amons-vitd/frag_075_c00010.sdf diff --git a/amons-vitd/frag_75_c00011.sdf b/amons-vitd/frag_075_c00011.sdf similarity index 100% rename from amons-vitd/frag_75_c00011.sdf rename to amons-vitd/frag_075_c00011.sdf diff --git a/amons-vitd/frag_75_c00012.sdf b/amons-vitd/frag_075_c00012.sdf similarity index 100% rename from amons-vitd/frag_75_c00012.sdf rename to amons-vitd/frag_075_c00012.sdf diff --git a/amons-vitd/frag_75_c00013.sdf b/amons-vitd/frag_075_c00013.sdf similarity index 100% rename from amons-vitd/frag_75_c00013.sdf rename to amons-vitd/frag_075_c00013.sdf diff --git a/amons-vitd/frag_75_c00014.sdf b/amons-vitd/frag_075_c00014.sdf similarity index 100% rename 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a/amons-vitd/frag_76_c00004.sdf b/amons-vitd/frag_076_c00004.sdf similarity index 100% rename from amons-vitd/frag_76_c00004.sdf rename to amons-vitd/frag_076_c00004.sdf diff --git a/amons-vitd/frag_76_c00005.sdf b/amons-vitd/frag_076_c00005.sdf similarity index 100% rename from amons-vitd/frag_76_c00005.sdf rename to amons-vitd/frag_076_c00005.sdf diff --git a/amons-vitd/frag_76_c00006.sdf b/amons-vitd/frag_076_c00006.sdf similarity index 100% rename from amons-vitd/frag_76_c00006.sdf rename to amons-vitd/frag_076_c00006.sdf diff --git a/amons-vitd/frag_77_c00001.sdf b/amons-vitd/frag_077_c00001.sdf similarity index 100% rename from amons-vitd/frag_77_c00001.sdf rename to amons-vitd/frag_077_c00001.sdf diff --git a/amons-vitd/frag_78_c00001.sdf b/amons-vitd/frag_078_c00001.sdf similarity index 100% rename from amons-vitd/frag_78_c00001.sdf rename to amons-vitd/frag_078_c00001.sdf diff --git a/amons-vitd/frag_78_c00002.sdf b/amons-vitd/frag_078_c00002.sdf similarity index 100% rename from amons-vitd/frag_78_c00002.sdf rename to amons-vitd/frag_078_c00002.sdf diff --git a/amons-vitd/frag_78_c00003.sdf b/amons-vitd/frag_078_c00003.sdf similarity index 100% rename from amons-vitd/frag_78_c00003.sdf rename to amons-vitd/frag_078_c00003.sdf diff --git a/amons-vitd/frag_78_c00004.sdf b/amons-vitd/frag_078_c00004.sdf similarity index 100% rename from amons-vitd/frag_78_c00004.sdf rename to amons-vitd/frag_078_c00004.sdf diff --git a/amons-vitd/frag_78_c00005.sdf b/amons-vitd/frag_078_c00005.sdf similarity index 100% rename from amons-vitd/frag_78_c00005.sdf rename to amons-vitd/frag_078_c00005.sdf diff --git a/amons-vitd/frag_78_c00006.sdf b/amons-vitd/frag_078_c00006.sdf similarity index 100% rename from amons-vitd/frag_78_c00006.sdf rename to amons-vitd/frag_078_c00006.sdf diff --git a/amons-vitd/frag_78_c00007.sdf b/amons-vitd/frag_078_c00007.sdf similarity index 100% rename from amons-vitd/frag_78_c00007.sdf rename to amons-vitd/frag_078_c00007.sdf diff --git a/amons-vitd/frag_78_c00008.sdf b/amons-vitd/frag_078_c00008.sdf similarity index 100% rename from amons-vitd/frag_78_c00008.sdf rename to amons-vitd/frag_078_c00008.sdf diff --git a/amons-vitd/frag_79_c00001.sdf b/amons-vitd/frag_079_c00001.sdf similarity index 100% rename from amons-vitd/frag_79_c00001.sdf rename to amons-vitd/frag_079_c00001.sdf diff --git a/amons-vitd/frag_79_c00002.sdf b/amons-vitd/frag_079_c00002.sdf similarity index 100% rename from amons-vitd/frag_79_c00002.sdf rename to amons-vitd/frag_079_c00002.sdf diff --git a/amons-vitd/frag_80_c00001.sdf b/amons-vitd/frag_080_c00001.sdf similarity index 100% rename from amons-vitd/frag_80_c00001.sdf rename to amons-vitd/frag_080_c00001.sdf diff --git a/amons-vitd/frag_80_c00002.sdf b/amons-vitd/frag_080_c00002.sdf similarity index 100% rename from amons-vitd/frag_80_c00002.sdf rename to amons-vitd/frag_080_c00002.sdf diff --git a/amons-vitd/frag_80_c00003.sdf b/amons-vitd/frag_080_c00003.sdf similarity index 100% rename from amons-vitd/frag_80_c00003.sdf rename to amons-vitd/frag_080_c00003.sdf diff --git a/amons-vitd/frag_80_c00004.sdf b/amons-vitd/frag_080_c00004.sdf similarity index 100% rename from amons-vitd/frag_80_c00004.sdf rename to amons-vitd/frag_080_c00004.sdf diff --git a/amons-vitd/frag_80_c00005.sdf b/amons-vitd/frag_080_c00005.sdf similarity index 100% rename from amons-vitd/frag_80_c00005.sdf rename to amons-vitd/frag_080_c00005.sdf diff --git a/amons-vitd/frag_80_c00006.sdf b/amons-vitd/frag_080_c00006.sdf similarity index 100% rename from amons-vitd/frag_80_c00006.sdf rename to amons-vitd/frag_080_c00006.sdf diff --git a/amons-vitd/frag_80_c00007.sdf b/amons-vitd/frag_080_c00007.sdf similarity index 100% rename from amons-vitd/frag_80_c00007.sdf rename to amons-vitd/frag_080_c00007.sdf diff --git a/amons-vitd/frag_80_c00008.sdf b/amons-vitd/frag_080_c00008.sdf similarity index 100% rename from amons-vitd/frag_80_c00008.sdf rename to amons-vitd/frag_080_c00008.sdf diff --git a/amons-vitd/frag_80_c00009.sdf b/amons-vitd/frag_080_c00009.sdf similarity index 100% rename from amons-vitd/frag_80_c00009.sdf rename to amons-vitd/frag_080_c00009.sdf diff --git a/amons-vitd/frag_80_c00010.sdf b/amons-vitd/frag_080_c00010.sdf similarity index 100% rename from amons-vitd/frag_80_c00010.sdf rename to amons-vitd/frag_080_c00010.sdf diff --git a/amons-vitd/frag_80_c00011.sdf b/amons-vitd/frag_080_c00011.sdf similarity index 100% rename from amons-vitd/frag_80_c00011.sdf rename to amons-vitd/frag_080_c00011.sdf diff --git a/amons-vitd/frag_80_c00012.sdf b/amons-vitd/frag_080_c00012.sdf similarity index 100% rename from amons-vitd/frag_80_c00012.sdf rename to amons-vitd/frag_080_c00012.sdf diff --git a/amons-vitd/frag_80_c00013.sdf b/amons-vitd/frag_080_c00013.sdf similarity index 100% rename from amons-vitd/frag_80_c00013.sdf rename to amons-vitd/frag_080_c00013.sdf diff --git a/amons-vitd/frag_081_c00001.sdf b/amons-vitd/frag_081_c00001.sdf new file mode 100644 index 0000000..0c60a95 --- /dev/null +++ b/amons-vitd/frag_081_c00001.sdf @@ -0,0 +1,45 @@ +none + RDKit 3D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -3.6050 0.7057 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7510 0.1229 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1038 0.7049 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7825 -1.1358 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0432 -0.3384 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7372 -2.1731 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1259 -1.5886 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0471 -1.3472 1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6047 1.6355 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0094 1.5475 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5530 1.1054 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0429 0.0927 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3269 -2.5738 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8331 -3.0214 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7561 -2.3405 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6077 -1.3359 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0964 -2.2871 2.5166 H 0 0 0 0 0 0 0 0 0 0 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b/amons-vitd/g9/i-raw/frag_02_c00001_raw.sdf deleted file mode 100644 index 7460452..0000000 --- a/amons-vitd/g9/i-raw/frag_02_c00001_raw.sdf +++ /dev/null @@ -1,10 +0,0 @@ -none - RDKit 3D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - -6.6365 -0.6900 -2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7073 -0.9711 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9251 -0.4450 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 3 1 0 -M END diff --git a/amons-vitd/g9/i-raw/frag_03_c00001_raw.sdf b/amons-vitd/g9/i-raw/frag_03_c00001_raw.sdf deleted file mode 100644 index ea9ff81..0000000 --- a/amons-vitd/g9/i-raw/frag_03_c00001_raw.sdf +++ /dev/null @@ -1,16 +0,0 @@ -none - RDKit 3D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - -1.1547 0.7401 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2980 0.1554 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2037 -0.8114 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1522 0.3311 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1631 1.6878 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2921 0.5760 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 3 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a/amons-vitd/g9/i-raw/frag_14_c00002_raw.sdf b/amons-vitd/g9/i-raw/frag_14_c00002_raw.sdf deleted file mode 100644 index 8723ed1..0000000 --- a/amons-vitd/g9/i-raw/frag_14_c00002_raw.sdf +++ /dev/null @@ -1,28 +0,0 @@ -none - RDKit 3D - - 12 11 0 0 0 0 0 0 0 0999 V2000 - -5.7286 -2.1737 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.1213 -1.5944 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7457 0.1218 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7817 -1.1345 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3097 -2.5855 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8280 -3.0191 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7294 -2.3585 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6060 -1.3570 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.0747 -0.6879 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8077 0.6010 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7284 0.5471 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1869 -1.3108 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 1 4 1 0 - 3 4 2 3 - 1 5 1 0 - 1 6 1 0 - 2 7 1 0 - 2 8 1 0 - 2 9 1 0 - 3 10 1 0 - 3 11 1 0 - 4 12 1 0 -M END diff --git a/amons-vitd/g9/i-raw/frag_14_c00003_raw.sdf b/amons-vitd/g9/i-raw/frag_14_c00003_raw.sdf deleted file mode 100644 index 023b186..0000000 --- a/amons-vitd/g9/i-raw/frag_14_c00003_raw.sdf +++ /dev/null @@ -1,28 +0,0 @@ -none - RDKit 3D - - 12 11 0 0 0 0 0 0 0 0999 V2000 - -7.0565 -0.3335 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7457 0.1218 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.0970 0.7066 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7817 -1.1345 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.0579 0.1002 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9852 1.5337 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5366 1.1241 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7326 -0.6085 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.1031 -1.2400 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8077 0.6010 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4720 -1.8921 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1869 -1.3108 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 - 2 3 1 0 - 2 4 2 3 - 1 5 1 0 - 1 8 1 0 - 1 9 1 0 - 2 10 1 0 - 3 6 1 0 - 3 7 1 0 - 4 11 1 0 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- 6 13 1 0 - 6 14 1 0 - 7 15 1 0 - 7 16 1 0 - 7 23 1 0 -M END diff --git a/amons-vitd/g9/i-raw/frag_80_c00013_raw.sdf b/amons-vitd/g9/i-raw/frag_80_c00013_raw.sdf deleted file mode 100644 index af62cca..0000000 --- a/amons-vitd/g9/i-raw/frag_80_c00013_raw.sdf +++ /dev/null @@ -1,50 +0,0 @@ -none - RDKit 3D - - 23 22 0 0 0 0 0 0 0 0999 V2000 - 1.2287 1.2867 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4804 0.4095 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6419 1.0789 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8535 0.1405 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4379 -0.4595 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5887 -1.4392 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2217 -1.9863 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8229 0.0562 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3366 1.3901 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5673 -0.6812 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6488 0.6833 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7807 0.3615 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6498 -0.9869 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2326 -2.2734 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3673 -0.9309 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0636 -2.6294 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5110 0.5007 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3457 1.9966 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9339 1.8387 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0885 -0.4651 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9591 1.9771 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5975 -1.1879 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4859 -2.5962 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 2 3 1 0 - 3 4 1 0 - 4 5 1 0 - 5 6 1 0 - 6 7 1 0 - 1 17 1 0 - 1 18 1 0 - 1 19 1 0 - 2 8 1 0 - 2 20 1 0 - 3 9 1 0 - 3 21 1 0 - 4 10 1 0 - 4 11 1 0 - 5 12 1 0 - 5 13 1 0 - 6 14 1 0 - 6 15 1 0 - 7 16 1 0 - 7 22 1 0 - 7 23 1 0 -M END diff --git a/amons-vitd/g9/map.pkl b/amons-vitd/g9/map.pkl deleted file mode 100644 index 57235e5..0000000 Binary files a/amons-vitd/g9/map.pkl and /dev/null differ diff --git a/onepass.py b/onepass.py index 832464f..49e0406 100644 --- a/onepass.py +++ b/onepass.py @@ -1,161 +1,161 @@ import numpy as np import timeit import gurobipy as gp from gurobipy import GRB def addvariables(Z): upperbounds=[] I=[] J=[] for M in database_indices: CM=data[targetname+"_amons_ncharges"][M] m=len(CM) I=I+[(i,j,M,G) for G in range(maxduplicates) for i in range(m) for j in range(n) if CM[i] == CT[j]] # if condition excludes j; i always takes all m values J=J+[(M,G) for G in range(maxduplicates)] x=Z.addVars(I, vtype=GRB.BINARY) y=Z.addVars(J, vtype=GRB.BINARY) print("Variables added.") return x,I,y def addconstraints(Z,x,I,y): # bijection into [n] Z.addConstrs(x.sum('*',j,'*', '*') == 1 for j in range(n)) for M in database_indices: CM=data[targetname+"_amons_ncharges"][M] m=len(CM) # each i of each group is used at most once Z.addConstrs(x.sum(i,'*',M,G) <= 1 for i in range(m) for G in range(maxduplicates)) # y[M,G] = OR gate of the x[i,j,M,G] for each (M,G) Z.addConstrs(y[M,G] >= x[v] for G in range(maxduplicates) for v in I if v[2:]==(M,G)) Z.addConstrs(y[M,G] <= x.sum('*','*',M,G) for G in range(maxduplicates)) print("Constraints added.") return 0 # objective value should then be square rooted in the end (doesn't change optimality) def setobjective(Z,x,I,y): print("Constructing objective function... ") key=0 if(not representation): # Coulomb case expr=gp.QuadExpr() T=targetdata['target_CMs'][target_index] for k in range(n): for l in range(n): expr += T[k,l]**2 for M in database_indices: key=key+1 Mol=data[targetname+"_amons_CMs"][M] m=len(Mol) for G in range(maxduplicates): for (i,k) in [v[:2] for v in I if v[2:]==(M,G)]: for (j,l) in [v[:2] for v in I if v[2:]==(M,G)]: expr += (Mol[i,j]**2 - 2*T[k,l]*Mol[i,j])*x[i,k,M,G]*x[j,l,M,G] expr += y[M,G]*m print(key, " / ", size_database) expr=expr-n else: #SLATM case expr=gp.LinExpr() T=targetdata["target_reps"][target_index] for M in database_indices: key=key+1 Mol=data[targetname+"_amons_slatms"][M] m=len(Mol) for G in range(maxduplicates): for (i,j) in [v[:2] for v in I if v[2:]==(M,G)]: C=np.linalg.norm(Mol[i]-T[j])**2 expr += C*x[i,j,M,G] expr += y[M,G]*m print(key, " / ", size_database) Z.setObjective(expr, GRB.MINIMIZE) print("Objective function set.") return 0 # prints mappings of positions (indices+1) of each molecule to positions inside target def print_sols(Z, x, I, y): SolCount=Z.SolCount print("Target has size", n) for solnb in range(SolCount): print() print("--------------------------------") Z.setParam("SolutionNumber",solnb) print("Solution number", solnb+1, ", objective value (square rooted)", np.sqrt(Z.PoolObjVal)) for M in database_indices: groups=[] for G in range(maxduplicates): if y[M,G].Xn == 1: groups.append(G) amount_picked=len(groups) for k in range(amount_picked): G=groups[k] m=len(data[targetname+"_amons_ncharges"][M]) label=data[targetname+"_amons_labels"][M] if k==0: print("Molecule", label, "has been picked", amount_picked, "time(s) ( size", m, ", used", sum([x[v].Xn for v in I if v[2]==M]), ")") print(k+1, end=": ") for (i,j) in [v[:2] for v in I if v[2:]==(M,G) and x[v].Xn==1]: print(i+1, "->", j+1, end=", ") print() def main(): # construction of the model start=timeit.default_timer() Z = gp.Model() Z.setParam('OutputFlag',1) x,I,y=addvariables(Z) addconstraints(Z,x,I,y) setobjective(Z,x,I,y) stop=timeit.default_timer() print("Model setup: ", stop-start, "s") # optimization # trying parameters from Z.tune() and others. #### outdated Z.setParam("DegenMoves", 2) Z.setParam("ZeroHalfCuts", 2) Z.setParam("BQPCuts", 2) Z.setParam("RLTCuts", 2) # time (seconds) and gap (%) limit, (max) number of solutions kept in memory #Z.setParam("MIPGap", 0) Z.setParam("TimeLimit", timelimit) Z.setParam("PoolSolutions", numbersolutions) print("------------") print("Optimization") print("------------") Z.optimize() print("Optimization runtime: ", Z.RunTime, "s") if(Z.status == 3): print("Model was proven to be infeasible.") return 1 print_sols(Z,x,I,y) return 0 # modifiable global settings -target_index=0 # 0, 1, or 2 +target_index=1 # 0, 1, or 2 maxduplicates=2 # number of possible copies of each molecule of the database timelimit=120 # in seconds (not counting setup) numbersolutions=5 # size of solution pool representation=1 # 0 for Coulomb Matrix, 1 for SLATM # global constants dataname=["amons_data.npz", "amons_vector_data.npz"][representation] data=np.load(dataname, allow_pickle=True) targetdataname=["datafilter.npz", "target_vector_data.npz"][representation] targetdata=np.load(targetdataname, allow_pickle=True) CT=targetdata['target_ncharges'][target_index] n=len(CT) targetname=["qm9", "vitc", "vitd"][target_index] size_database=len(data[targetname+"_amons_labels"]) database_indices=range(size_database) main()