diff --git a/GetCMAmons.ipynb b/GetCMAmons.ipynb new file mode 100644 index 0000000..c114242 --- /dev/null +++ b/GetCMAmons.ipynb @@ -0,0 +1,312 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import qml " + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "from glob import glob\n", + "import numpy as np" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "from rdkit import Chem" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "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": 28, + "metadata": {}, + "outputs": [], + "source": [ + "def get_CM(sdf):\n", + " mol = Chem.MolFromMolBlock(sdf)\n", + " # rdkit molobj\n", + " ncharges = [atom.GetAtomicNum() for atom in mol.GetAtoms()]\n", + " conf = mol.GetConformer()\n", + " coords = np.asarray(conf.GetPositions())\n", + " CM = np.zeros((len(coords), len(coords)))\n", + " for i in range(len(coords)):\n", + " for j in range(len(coords)):\n", + " if i==j:\n", + " CM[i,j] = 0.5 * ncharges[i]**2.4\n", + " else:\n", + " CM[i,j] = ncharges[i] * ncharges[j] / np.linalg.norm(coords[j] - coords[i])\n", + " \n", + " return ncharges, CM" + ] + }, + { + "cell_type": "code", + "execution_count": 29, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "['targets/qm9.sdf', 'targets/vitc.sdf', 'targets/vitd.sdf']" + ] + }, + "execution_count": 29, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "target_sdfs = sorted(glob(\"targets/*.sdf\"))\n", + "target_sdfs" + ] + }, + { + "cell_type": "code", + "execution_count": 36, + "metadata": {}, + "outputs": [], + "source": [ + "qm9_amons_files = sorted(glob(\"amons-qm9/*.sdf\"))" + ] + }, + { + "cell_type": "code", + "execution_count": 31, + "metadata": {}, + "outputs": [], + "source": [ + "qm9_amons_sdfs = [read_sdf(x) for x in qm9_amons_files]" + ] + }, + { + "cell_type": "code", + "execution_count": 32, + "metadata": {}, + "outputs": [], + "source": [ + "qm9_amons_ncharges = []\n", + "qm9_amons_CMs = []\n", + "for sdf in qm9_amons_sdfs:\n", + " ncharge, CM = get_CM(sdf)\n", + " qm9_amons_ncharges.append(ncharge)\n", + " qm9_amons_CMs.append(CM)" + ] + }, + { + "cell_type": "code", + "execution_count": 34, + "metadata": {}, + "outputs": [], + "source": [ + "qm9_amons_labels = [t.split(\"/\")[-1].split(\".sdf\")[0] for t in qm9_amons_files]" + ] + }, + { + "cell_type": "code", + "execution_count": 35, + "metadata": {}, + "outputs": [], + "source": [ + "vitc_amons_files = sorted(glob(\"amons-vitc/*.sdf\"))" + ] + }, + { + "cell_type": "code", + "execution_count": 37, + "metadata": {}, + "outputs": [], + "source": [ + "vitc_amons_sdfs = [read_sdf(x) for x in vitc_amons_files]" + ] + }, + { + "cell_type": "code", + "execution_count": 38, + "metadata": {}, + "outputs": [], + "source": [ + "vitc_amons_ncharges = []\n", + "vitc_amons_CMs = []\n", + "for sdf in vitc_amons_sdfs:\n", + " ncharge, CM = get_CM(sdf)\n", + " vitc_amons_ncharges.append(ncharge)\n", + " vitc_amons_CMs.append(CM)" + ] + }, + { + "cell_type": "code", + "execution_count": 39, + "metadata": {}, + "outputs": [], + "source": [ + "vitc_amons_labels = [t.split(\"/\")[-1].split(\".sdf\")[0] for t in vitc_amons_files]" + ] + }, + { + "cell_type": "code", + "execution_count": 41, + "metadata": {}, + "outputs": [], + "source": [ + "vitd_amons_files = sorted(glob(\"amons-vitd/*.sdf\"))" + ] + }, + { + "cell_type": "code", + "execution_count": 42, + "metadata": {}, + "outputs": [], + "source": [ + "vitd_amons_sdfs = [read_sdf(x) for x in vitd_amons_files]" + ] + }, + { + "cell_type": "code", + "execution_count": 43, + "metadata": {}, + "outputs": [], + "source": [ + "vitd_amons_ncharges = []\n", + "vitd_amons_CMs = []\n", + "for sdf in vitd_amons_sdfs:\n", + " ncharge, CM = get_CM(sdf)\n", + " vitd_amons_ncharges.append(ncharge)\n", + " vitd_amons_CMs.append(CM)" + ] + }, + { + "cell_type": "code", + "execution_count": 44, + "metadata": {}, + "outputs": [], + "source": [ + "vitd_amons_labels = [t.split(\"/\")[-1].split(\".sdf\")[0] for t in vitd_amons_files]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# np save " + ] + }, + { + "cell_type": "code", + "execution_count": 45, + "metadata": {}, + "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_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_amons_ncharges,\n", + " vitc_amons_ncharges=vitc_amons_ncharges,\n", + " qm9_amons_ncharges=qm9_amons_ncharges,\n", + " vitd_amons_CMs=vitd_amons_CMs,\n", + " vitc_amons_CMs=vitc_amons_CMs,\n", + " qm9_amons_CMs=qm9_amons_CMs)" + ] + }, + { + "cell_type": "code", + "execution_count": 46, + "metadata": {}, + "outputs": [], + "source": [ + "x = np.load(\"amons_data.npz\", allow_pickle=True)" + ] + }, + { + "cell_type": "code", + "execution_count": 47, + "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_CMs',\n", + " 'vitc_amons_CMs',\n", + " 'qm9_amons_CMs']" + ] + }, + "execution_count": 47, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "x.files" + ] + }, + { + "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/README.md b/README.md index 039c1ea..c6b11a0 100644 --- a/README.md +++ b/README.md @@ -1,31 +1,49 @@ # Data ## Structures The matrices for 3 target structures (to synthesize) and a database of 7165 query structures (to combine to build the target) are compressed in `data.npz` Within python, it can be read like: ``` data = np.load("data.npz", allow_pickle=True) ``` where `data.files` will return the names of the numpy arrays (should be `target_labels, target_CMs, target_ncharges, database_labels, database_CMs, database_ncharges`) where CMs are the matrices (of target and database respectively) and the corresponding arrays can be accessed like: ``` data["target_labels"] ``` For more details see the documentation: https://het.as.utexas.edu/HET/Software/Numpy/reference/generated/numpy.savez.html ## Connectivity / functional group information Adjacency matrices and functional group information derived from the connectivity are compressed in `connectivity_data.npz`. Within python, it can be read like: ``` connectivity_data = np.load("connectivity_data.npz") ``` the corresponding keys are `fg_counts_targets` for the functional group counts of each of the 3 target molecules,`fg_counts_frags` for the functional group counts of each of the fragment molecules, `frag_adj_matrices` for the adjacency matrices of the fragments and `target_adj_matrices` for the adjacency matrices of the target molecules. The order is the same as those in `data` containing the structures. + +## Optimal databases +Dedicated databases of small molecules are saved for each target, all compressed in the file `amons_data.npz`. + +``` +data = np.load("amons_data.npz") +``` + +contains the same information as in the original `data`, but now specific to each target. +Target 0 (qm9) has the data: +``` +qm9_amons_labels +qm9_amons_ncharges +qm9_amons_CMs +``` +where the CMs are the representation matrices. + +Similarly, target 1 (vitc) has the same data with the prefix `vitc_`. Same for vitd. These databases are much smaller, making the search faster. diff --git a/amons-qm9/frag_01_c00001.sdf b/amons-qm9/frag_01_c00001.sdf new file mode 100644 index 0000000..f91710e --- /dev/null +++ b/amons-qm9/frag_01_c00001.sdf @@ -0,0 +1,10 @@ +none + RDKit 3D + + 3 2 0 0 0 0 0 0 0 0999 V2000 + 3.4544 3.4527 0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4424 2.5206 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5260 3.6536 0.3473 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-qm9/frag_02_c00001.sdf b/amons-qm9/frag_02_c00001.sdf new file mode 100644 index 0000000..a85b183 --- /dev/null +++ b/amons-qm9/frag_02_c00001.sdf @@ -0,0 +1,16 @@ +none + RDKit 3D + + 6 5 0 0 0 0 0 0 0 0999 V2000 + 1.2353 3.0789 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4083 1.8120 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2496 3.4581 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0760 3.7616 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5676 1.1293 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3940 1.4328 -0.2680 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-qm9/frag_03_c00001.sdf b/amons-qm9/frag_03_c00001.sdf new file mode 100644 index 0000000..790548d --- /dev/null +++ b/amons-qm9/frag_03_c00001.sdf @@ -0,0 +1,14 @@ +none + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 1.4163 1.7605 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5679 1.2741 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5118 1.1340 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2932 2.8087 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2927 1.9943 -0.2373 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 +M END diff --git a/amons-qm9/frag_04_c00001.sdf b/amons-qm9/frag_04_c00001.sdf new file mode 100644 index 0000000..5d79a7b --- /dev/null +++ b/amons-qm9/frag_04_c00001.sdf @@ -0,0 +1,12 @@ +none + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8984 1.2049 0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2376 0.8345 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4587 -0.1944 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1069 1.5079 -0.0587 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-qm9/frag_05_c00001.sdf b/amons-qm9/frag_05_c00001.sdf new file mode 100644 index 0000000..1fb0942 --- /dev/null +++ b/amons-qm9/frag_05_c00001.sdf @@ -0,0 +1,14 @@ +none + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 3.7049 2.1908 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8322 1.8183 -0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3926 3.4374 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8076 1.5547 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4360 3.5385 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 3 5 1 0 +M END diff --git a/amons-qm9/frag_06_c00001.sdf b/amons-qm9/frag_06_c00001.sdf new file mode 100644 index 0000000..15faf41 --- /dev/null +++ b/amons-qm9/frag_06_c00001.sdf @@ -0,0 +1,16 @@ +none + RDKit 3D + + 6 5 0 0 0 0 0 0 0 0999 V2000 + 1.2219 3.1522 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4031 3.2004 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2006 3.8161 0.8313 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1850 3.4791 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3682 2.2516 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0680 3.7689 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 3 + 2 3 1 0 + 1 4 1 0 + 1 5 1 0 + 2 6 1 0 +M END diff --git a/amons-qm9/frag_07_c00001.sdf b/amons-qm9/frag_07_c00001.sdf new file mode 100644 index 0000000..18daf9b --- /dev/null +++ b/amons-qm9/frag_07_c00001.sdf @@ -0,0 +1,20 @@ +none + RDKit 3D + + 8 7 0 0 0 0 0 0 0 0999 V2000 + 1.2288 3.1526 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4173 1.7322 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5869 1.2329 -0.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2235 4.0031 0.4909 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1909 3.4341 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4973 1.1362 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3349 1.9176 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1107 3.5713 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 4 2 0 + 2 3 2 0 + 1 5 1 0 + 2 6 1 0 + 3 7 1 0 + 4 8 1 0 +M END diff --git a/amons-qm9/frag_08_c00001.sdf b/amons-qm9/frag_08_c00001.sdf new file mode 100644 index 0000000..08c1a2e --- /dev/null +++ b/amons-qm9/frag_08_c00001.sdf @@ -0,0 +1,18 @@ +none + RDKit 3D + + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8751 1.2415 0.1472 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2337 0.8151 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4164 1.7281 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5966 1.2966 -0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4559 -0.2136 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2034 2.7594 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2787 2.0567 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 2 5 1 0 + 3 6 1 0 + 4 7 1 0 +M END diff --git a/amons-qm9/frag_09_c00001.sdf b/amons-qm9/frag_09_c00001.sdf new file mode 100644 index 0000000..d575cb6 --- /dev/null +++ b/amons-qm9/frag_09_c00001.sdf @@ -0,0 +1,20 @@ +none + RDKit 3D + + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.9065 1.1939 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2484 0.8754 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4003 1.8011 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2290 3.0686 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5128 -0.1427 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2445 3.4577 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3758 1.4035 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0714 3.7469 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 3 + 2 5 1 0 + 3 7 1 0 + 4 6 1 0 + 4 8 1 0 +M END diff --git a/amons-qm9/frag_10_c00001.sdf b/amons-qm9/frag_10_c00001.sdf new file mode 100644 index 0000000..ffd2944 --- /dev/null +++ b/amons-qm9/frag_10_c00001.sdf @@ -0,0 +1,18 @@ +none + RDKit 3D + + 7 6 0 0 0 0 0 0 0 0999 V2000 + 1.4245 1.7636 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5750 1.2750 -0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6484 2.1249 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8006 1.7959 -0.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5311 1.1205 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2582 2.8067 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4524 3.1633 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 3 + 2 3 1 0 + 3 4 2 0 + 1 5 1 0 + 1 6 1 0 + 3 7 1 0 +M END diff --git a/amons-qm9/frag_11_c00001.sdf b/amons-qm9/frag_11_c00001.sdf new file mode 100644 index 0000000..b1c4864 --- /dev/null +++ b/amons-qm9/frag_11_c00001.sdf @@ -0,0 +1,20 @@ +none + RDKit 3D + + 8 7 0 0 0 0 0 0 0 0999 V2000 + 1.4142 1.7564 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5707 1.2838 -0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6677 2.1321 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8057 1.8038 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4535 3.4453 0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5404 1.0927 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1880 2.7664 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6622 3.8024 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 3 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 1 6 1 0 + 1 7 1 0 + 5 8 1 0 +M END diff --git a/amons-qm9/frag_12_c00001.sdf b/amons-qm9/frag_12_c00001.sdf new file mode 100644 index 0000000..1ba55be --- /dev/null +++ b/amons-qm9/frag_12_c00001.sdf @@ -0,0 +1,20 @@ +none + RDKit 3D + + 8 7 0 0 0 0 0 0 0 0999 V2000 + 3.6726 2.1797 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8262 1.7787 -0.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4764 3.4299 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1981 3.9314 0.4745 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1993 3.1440 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2313 3.5430 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8185 1.4734 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1823 2.0800 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 3 4 1 0 + 4 5 2 3 + 1 7 1 0 + 5 6 1 0 + 5 8 1 0 +M END diff --git a/amons-qm9/frag_13_c00001.sdf b/amons-qm9/frag_13_c00001.sdf new file mode 100644 index 0000000..229e6f6 --- /dev/null +++ b/amons-qm9/frag_13_c00001.sdf @@ -0,0 +1,24 @@ +none + RDKit 3D + + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8966 1.2078 0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2354 0.8221 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4072 1.7394 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5751 1.2603 -0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2168 3.9728 0.4833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2327 3.1536 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4819 -0.1896 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1995 3.4466 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3356 1.9354 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1270 3.5820 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 3 6 1 0 + 5 6 2 0 + 2 7 1 0 + 4 9 1 0 + 5 10 1 0 + 6 8 1 0 +M END diff --git a/amons-qm9/frag_14_c00001.sdf b/amons-qm9/frag_14_c00001.sdf new file mode 100644 index 0000000..c9889bf --- /dev/null +++ b/amons-qm9/frag_14_c00001.sdf @@ -0,0 +1,22 @@ +none + RDKit 3D + + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8915 1.2101 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2350 0.8317 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4182 1.7571 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5763 1.2793 -0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6536 2.1269 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8068 1.8030 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4820 -0.1877 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1966 2.7897 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4544 3.1629 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 2 7 1 0 + 3 8 1 0 + 5 9 1 0 +M END diff --git a/amons-qm9/frag_15_c00001.sdf b/amons-qm9/frag_15_c00001.sdf new file mode 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b/amons-vitd/frag_80_c00011.sdf @@ -0,0 +1,50 @@ +none + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + 1.2304 1.2879 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4778 0.4089 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3940 2.2836 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6431 1.0797 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8534 0.1395 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4377 -0.4596 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5880 -1.4378 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8005 0.0145 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6444 1.7576 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1881 3.0056 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3153 1.4383 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5575 -0.6791 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6423 0.6951 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7895 0.3486 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6662 -1.0069 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2555 -2.2793 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4153 -0.9387 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3872 0.6272 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9631 1.8329 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1601 -0.4541 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4605 2.8366 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9677 1.9575 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9634 -1.8354 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 18 1 0 + 1 19 1 0 + 2 8 1 0 + 2 20 1 0 + 3 9 1 0 + 3 10 1 0 + 3 21 1 0 + 4 11 1 0 + 4 22 1 0 + 5 12 1 0 + 5 13 1 0 + 6 14 1 0 + 6 15 1 0 + 7 16 1 0 + 7 17 1 0 + 7 23 1 0 +M END diff --git a/amons-vitd/frag_80_c00012.sdf b/amons-vitd/frag_80_c00012.sdf new file mode 100644 index 0000000..b16ba9a --- /dev/null +++ b/amons-vitd/frag_80_c00012.sdf @@ -0,0 +1,50 @@ +none + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + 1.2305 1.2785 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4820 0.4107 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2145 0.1850 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6429 1.0804 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8535 0.1397 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4377 -0.4595 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5880 -1.4378 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8197 0.0438 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5509 -0.3874 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3134 1.4314 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5577 -0.6787 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6424 0.6953 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7888 0.3495 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6667 -1.0065 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2533 -2.2817 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4135 -0.9408 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3934 1.9961 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9055 1.8052 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2111 -0.4760 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0252 -0.5106 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7386 0.6522 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9593 1.9633 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9667 -1.8311 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 1 17 1 0 + 1 18 1 0 + 2 8 1 0 + 2 19 1 0 + 3 9 1 0 + 3 20 1 0 + 3 21 1 0 + 4 10 1 0 + 4 22 1 0 + 5 11 1 0 + 5 12 1 0 + 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/frag_80_c00013.sdf b/amons-vitd/frag_80_c00013.sdf new file mode 100644 index 0000000..0525dc7 --- /dev/null +++ b/amons-vitd/frag_80_c00013.sdf @@ -0,0 +1,50 @@ +none + RDKit 3D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + 1.2320 1.2865 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4774 0.4085 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6424 1.0795 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8534 0.1397 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4376 -0.4592 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5897 -1.4392 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2202 -1.9851 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8040 0.0513 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3118 1.4305 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5562 -0.6792 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6418 0.6953 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7842 0.3551 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6621 -0.9987 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2275 -2.2828 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3710 -0.9406 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0333 -2.6777 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4613 0.7071 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4920 2.1521 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8158 1.6456 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1630 -0.4739 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9593 1.9632 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6295 -1.1700 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4760 -2.5211 -1.4688 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_data.npz b/amons_data.npz new file mode 100644 index 0000000..73e87a7 Binary files /dev/null and b/amons_data.npz differ diff --git a/onepass.py b/onepass.py index 0e2b756..7d7f5e2 100644 --- a/onepass.py +++ b/onepass.py @@ -1,182 +1,182 @@ 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: m=len(data['database_ncharges'][M]) CM=data['database_ncharges'][M] adjM=connectivity_data['frag_adj_matrices'][M] I=I+[(i,j,M) 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+[(i,j,M) for i in range(m) for j in range(i+1,m) if adjM[i,j]] upperbounds.append(int(n/(mol_percent*m))) x=Z.addVars(I, vtype=GRB.BINARY) e=Z.addVars(J, vtype=GRB.BINARY) # dummy variables y associated to number of times molecule M is picked y=Z.addVars(database_indices, vtype="I", lb=0, ub=upperbounds) print("Variables added.") return x,y,e,I,J def addconstraints(Z,x,y,e,I,J): # bijection into [n] Z.addConstrs(x.sum('*',j,'*') == 1 for j in range(n)) # additional constraints: take whole molecule or leave it out, and matching charges for M in database_indices: CM=data['database_ncharges'][M] m=len(CM) # the number of indices of M used (counting multiple use) is at least mol_percent of its size Z.addConstr(x.sum('*','*',M) >= mol_percent*m*y[M]) # each index in M is used at most y[M] times Z.addConstrs(x.sum(i,'*',M) <= y[M] for i in range(m)) # forces #edges >= #nodes - 1, which must be true for any connected graph expr=gp.LinExpr() for (i,j) in [u[:2] for u in J if u[2]==M]: Z.addConstr(e[i,j,M] <= x.sum(i,'*',M)) Z.addConstr(e[i,j,M] <= x.sum(j,'*',M)) #Z.addConstr(e[i,j,M] >= x.sum(i,'*',M)+x.sum(j,'*',M) - 1) d=Z.addVar(vtype="B") # decision variable for minimum Z.addConstr(e[i,j,M] >= x.sum(i,'*',M)-d*4) Z.addConstr(e[i,j,M] >= x.sum(i,'*',M)-(1-d)*4) expr += e[i,j,M] for (i,j) in [v[:2] for v in I if v[2]==M]: expr -= x[i,j,M] Z.addConstr(expr+y[M] >= 0) print("Constraints added.") return 0 def setobjective(Z,x,y,I): expr=gp.QuadExpr() print("Constructing objective function... ") key=0 for M in database_indices: key=key+1 Mol=data['database_CMs'][M] m=len(Mol) expr.addTerms(1, y[M]) adjM=connectivity_data['frag_adj_matrices'][M] for (i,k) in [v[:2] for v in I if v[2]==M]: for (j,l) in [v[:2] for v in I if v[2]==M and v[1]>k]: expr.add(x[i,k,M] * x[j,l,M], np.abs(T[k,l]-Mol[i,j])**2) Z.addConstr(x[i,k,M]+x[j,l,M]-1 <= (adjM[i,j] == adjT[k,l])) print(key, " / ", size_database) Z.setObjective(expr, GRB.MINIMIZE) print("Objective function set.") return 0 # prints mappings of positions (indices+1) of each molecule (before preprocess) to positions inside target (before preprocess, but the hydrogens are at the end anyway) def print_sols(Z, x, y, I): 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", Z.PoolObjVal) for M in database_indices: amount_picked=int(np.rint(y[M].Xn)) if amount_picked != 0: m=len(data['database_ncharges'][M]) label=data['database_labels'][M] U=np.zeros((m,amount_picked)) # constructing U for i in range(m): k=0 for j in [v[1] for v in I if v[0]==i and v[2]==M]: if np.rint(x[i,j,M].Xn)==1 and sum(U[:,k]!=0) < mol_percent*m: U[i,k]=j+1 k=k+1 # reading U for k in range(amount_picked): if np.any(U[:,k] != 0): 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 in range(m): if U[i,k]!=0: print(oldindex(i,M)+1, "->", U[i,k], end=", ") print("used", sum(U[:,k]!=0)) # converts new index (with hydrogens removed) to old index. # actually the hydrogens are always at the end so new index = old index def oldindex(i, M): """ k=0 notones=0 CM=olddata['database_ncharges'][M] while notones