mirror of
https://github.com/rdkit/rdkit.git
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52c83c45f0
* start to add some human-readable regression-test like examples for RGD * small examples from JMedChem * add helper viewer * make that generate actual JSON * use JSON of full output for tests move JSON generation to RGroupUtils.h * switch to using JSON from files * add test notebook * add jupyter testing to the code * add nbval to linux test env * add notebook tests to mac and windows too * add toJSON for columns too
105 lines
2.4 KiB
Plaintext
105 lines
2.4 KiB
Plaintext
{
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"cells": [
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{
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"cell_type": "code",
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"execution_count": 1,
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"metadata": {},
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"2021.03.1dev1\n"
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]
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}
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],
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"source": [
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"from rdkit import Chem\n",
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"from rdkit.Chem import Draw\n",
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"from rdkit.Chem.Draw import IPythonConsole\n",
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"from rdkit.Chem import rdDepictor\n",
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"IPythonConsole.molSize = (350,300)\n",
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"IPythonConsole.drawOptions.centreMoleculesBeforeDrawing=True\n",
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"import rdkit\n",
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"print(rdkit.__version__)"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 3,
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"metadata": {},
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"outputs": [],
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"source": [
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"from ipywidgets import interact\n",
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"import glob"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 6,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"model_id": "cd503bbc3249487d9e5d0afc0c97e130",
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"version_major": 2,
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"version_minor": 0
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},
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"text/plain": [
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"interactive(children=(Dropdown(description='fn', options=('jm7b00306.excerpt.sdf', 'jm200186n.excerpt.sdf', 's…"
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]
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},
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"metadata": {},
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"output_type": "display_data"
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}
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],
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"source": [
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"_lastFn = None\n",
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"_lastMols = None\n",
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"fns = glob.glob('*.sdf')\n",
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"@interact(fn=fns,start='0',molsPerPage=range(4,24,4))\n",
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"def show_mols(fn,start,molsPerPage=12):\n",
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" global _lastFn\n",
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" global _lastMols\n",
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" if fn==_lastFn:\n",
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" mols = _lastMols\n",
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" else:\n",
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" mols = [x for x in Chem.SDMolSupplier(fn) if x is not None]\n",
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" _lastMols = mols\n",
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" _lastFn = fn\n",
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" start = int(start)\n",
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" return Draw.MolsToGridImage(mols[start:start+molsPerPage],molsPerRow=4)"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": []
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}
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],
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"metadata": {
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"kernelspec": {
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"display_name": "Python 3",
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"language": "python",
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"name": "python3"
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},
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"language_info": {
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"codemirror_mode": {
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"name": "ipython",
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"version": 3
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},
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"file_extension": ".py",
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"mimetype": "text/x-python",
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
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"version": "3.7.4"
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}
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},
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"nbformat": 4,
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"nbformat_minor": 4
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}
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