MolView https://molview.org/ is a web app developed by Herman Bergwerf that uses semantic identifiers like the InChI to connect to chemical information in the cloud. If you go to any molecule and access the “information card” under tools, you will see the InChI and InChI key for that molecule. The […]
InChI Tag: Organic
8 posts
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 […]
InChI Markush and Variability Jonathan M. Goodman, Gerd Blanke, Istvan Ori & Anthony Baston Presentation given during NIH Virtual Workshop on InChI by Jonathan Goodman March 22, 2021. The direct link allows you to play this in full screen mode. This could be of use to organic chemistry education as […]
Enumeration of Ring – Chain Tautomers Based on SMIRKS Rules Laura Guasch, Markus Sitzmann, and Marc C. Nicklaus https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4170818/ J Chem Inf Model. 2014 Sep 22; 54(9): 2423 – 2432. Abstract: A compound exhibits (prototropic) tautomerism if it can be represented by two or more structures that are related by […]
Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples Laura Guasch, Waruna Yapamudiyansel, Megan L. Peach, James A. Kelley, Joseph J. Barchi, Jr., and Marc C. Nicklaus https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5129033/ J Chem Inf Model. 2016 Nov 28; 56(11): 2149 – 2161. Abstract: We investigated how many cases […]
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 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 […]