{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# QCElemental\n", "\n", "QCElemental is a general purpose utility library that covers many fundamental areas of practical quantum chemistry:\n", "\n", "- QCSchema models for input and output\n", "- Molecule parsing\n", "- Unit support\n", "- Canonical physical quantities\n", "\n", "Full [QCElemental documentation](http://docs.qcarchive.molssi.org/projects/QCElemental) is available." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Molecule Parsing and Models" ] }, { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "import qcelemental as qcel" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "The [MolSSI QCSchema](https://github.com/MolSSI/QCSchema) has been implemented in utility classes within QCElemental. \n", "Models can be created in a number of different ways, here we pull caffeine from pubchem." ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\tSearching PubChem database for caffeine (single best match returned)\n", "\tFound 1 result(s)\n" ] }, { "data": { "application/3dmoljs_load.v0": "
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol