The following worksheet and key is designed for organic chemistry students and can download and modified as needed. Learning Objectives: Isotopomers and isotopologues are analogous molecules that differ by isotope composition and/or position within a molecule. Isotopomers have known isotopic position, while isotopologues have unknown isotopic position with a molecule. […]
InChI Tag: Classroom Material
14 posts
The PubChem chemical structure sketcher Sketcher Direct Link Wolf D Ihlenfeldt, Evan E Bolton & Stephen H Bryant Journal of Cheminformatics volume 1, Article number: 20 (2009) Abstract: PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on […]
CheMagic Virtual Molecular Model Kit The CheMagic Virtual Molecular Model Kit was developed by Otis Rothenberger and Jim Web. This molecular editor uses semantic identifiers to connect to a variety on online resources and services. If you click the GetIDdata tab for any chemical in the editor it will provide […]
Using MolView.org to check your structures in ogranic chemistry Molview is a program developed by Herman Bergwerf that uses InChI and other formats to connect to a variety of web resources. This post is a video created by Wes LeBlanc and is directed towards organic chemistry students. At 52 seconds […]
Hack-a-Mol Hack-a-Mol is a web app Bob Hanson constructed for students interested in cheminformatics. It is an interface that allows you enter names that are searched in PubChem or the NCI Resolver, and then it provides the InChI, InChI Key, SMILES and a connection table of that compound, along with […]
Andrew P. Cornell, Robert E. Belford Chemistry Department, University of Arkansas at Little Rock, Little Rock, Arkansas 72204 Abstract Many individual chemicals have a specific page on Wikipedia that will give information about the use, manufacture and properties of that chemical. The properties that are displayed off to the […]
Andrew P. Cornell, Robert E. Belford Chemistry Department, University of Arkansas at Little Rock, Little Rock, Arkansas 72204 Abstract In this tutorial, a program written in Python will take a user specified chemical name and retrieve the associated chemical identifier or basic property using an online chemical database. This […]
Andrew P. Cornell, Robert E. Belford Chemistry Department, University of Arkansas at Little Rock, Little Rock, Arkansas 72204 Abstract ChemSpider offers many methods in which to access online data through web API (Application Programming Interface) interactions.1 This tutorial will explain how to write a few simple lines of code […]
A Brief Introduction to SMILES and InChI Project for Cheminformatics Fall 2012. Part 2/2. Presentation on encodings, SMILES and InChI by Scott Wiedemann
Introduction to the International Chemical Identifier (InChI ) Martin A Walker State University of New York at Potsdam walkerma@potsdam.edu This module provides students with an introduction to chemical identifiers in general, and the InChI in particular. It is aimed at students who are beginning their study of organic chemistry, and […]
InChI Layers Explorer There are two versions of this Excel spreadsheet that will break an InChI into its layers to facilitate its conceptualisation and its teaching. It considers the six layers currently detailed in the InChI TechnicalFAQ, https://www.inchi-trust.org/wp/technical-faq-2/#4.3. The spreadsheet also facilitates looking up an InChI by entering the molecule name […]
This RDKit InChI Calculation with Jupyter Notebook tutorial is useful to teach the basics of how to interact with InChI using a cheminformatics toolkit in a Jupyter Notebook. The notebook has the following learning objectives: Setup RDKit with a Jupyter Notebook Construct a molecule (RDKit molecular object) from a SMILES […]
InChI Student Worksheet (Undergraduate) This document contains a brief intro to InChI suitable for undergraduate students and two exercises, with answer keys. The first assignment asks about the information encoded in a sample InChI. The last question in this assignment asks students to use the InChI Key as a search […]
This submission shows you how to create a smart spreadsheet with Google Sheets that links an IUPAC name to a chemical’s PubChem landing page. You may click here to get a copy of this sheet. This particular sheet uses the Centre for Molecular Informatics OPSIN (Open Parser for Systematic IUPAC […]