Skip to content

Instantly share code, notes, and snippets.

{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
{
"metadata": {
"name": "",
"signature": "sha256:6f1c56bd83c5b48e3eba9511139db05a46dddc7f87aa2a56b3d175470c3839be"
},
"nbformat": 3,
"nbformat_minor": 0,
"worksheets": [
{
"cells": [
@ptosco
ptosco / Examples.ipynb
Created September 4, 2015 16:28
Resonance-aware substructure searching with RDKit
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
@ptosco
ptosco / bridgedStereo.ipynb
Created July 1, 2016 17:37
Bridged system stereochemistry issues
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
@ptosco
ptosco / DeuteriumTritium.ipynb
Created August 6, 2016 07:07
Label deuterium and tritium using new C++/Python code
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
@ptosco
ptosco / BondStereo.ipynb
Created September 9, 2016 22:37
BondStereo example
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
@ptosco
ptosco / PDB_atom_names.ipynb
Created September 10, 2016 17:52
PDB atom names
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
@ptosco
ptosco / Set_chirality_from_atom_parity_flags.ipynb
Last active December 16, 2022 06:42
Set chirality from atom parity flags
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.