Skip to content

Instantly share code, notes, and snippets.

Avatar
🧑‍💻
I may be slow to respond. Busy writing proposals and teaching

Geoff Hutchison ghutchis

🧑‍💻
I may be slow to respond. Busy writing proposals and teaching
View GitHub Profile
@ptosco
ptosco / LargestNumberOfContiguousRotatableBonds.ipynb
Last active Sep 11, 2018
LargestNumberOfContiguousRotatableBonds
View LargestNumberOfContiguousRotatableBonds.ipynb
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
@Zsailer
Zsailer / hide_single_cell.py
Last active Jun 24, 2022
Hide a single cell in Jupyter notebook
View hide_single_cell.py
from IPython.display import HTML
from IPython.display import display
# Taken from https://stackoverflow.com/questions/31517194/how-to-hide-one-specific-cell-input-or-output-in-ipython-notebook
tag = HTML('''<script>
code_show=true;
function code_toggle() {
if (code_show){
$('div.cell.code_cell.rendered.selected div.input').hide();
} else {
@kylebarlow
kylebarlow / generate_limited_rotamer_set.py
Last active Mar 16, 2022
Python script using openbabel to generate 3d conformers for a small molecule for a limited subset of atoms
View generate_limited_rotamer_set.py
# Copyright (c) 2016 Kyle Barlow
# Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
# The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE
View nist.py
#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""Download all UV-Vis spectra available from NIST Chemistry Webbook."""
import os
import re
import requests
from bs4 import BeautifulSoup