www-rinchi.ch.cam.ac.uk

RInChI

The aim of the RInChI project, in the same vein as InChI, is to create a unique data string to describe a reaction. Reaction InChIs, or RInChIs, are such data strings. They use the InChI software and from an rxn input file a RInChI can be created. The tools for doing this are below, and some helpful information is given in the help. Python 2 and Python 3. Please note that the RInChI code only runs on Python 2. A Python 3 compatible version is under development. Documentation for the RInChI software.

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RInChI | www-rinchi.ch.cam.ac.uk Reviews

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The aim of the RInChI project, in the same vein as InChI, is to create a unique data string to describe a reaction. Reaction InChIs, or RInChIs, are such data strings. They use the InChI software and from an rxn input file a RInChI can be created. The tools for doing this are below, and some helpful information is given in the help. Python 2 and Python 3. Please note that the RInChI code only runs on Python 2. A Python 3 compatible version is under development. Documentation for the RInChI software.

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RInChI | www-rinchi.ch.cam.ac.uk Reviews

https://www-rinchi.ch.cam.ac.uk

The aim of the RInChI project, in the same vein as InChI, is to create a unique data string to describe a reaction. Reaction InChIs, or RInChIs, are such data strings. They use the InChI software and from an rxn input file a RInChI can be created. The tools for doing this are below, and some helpful information is given in the help. Python 2 and Python 3. Please note that the RInChI code only runs on Python 2. A Python 3 compatible version is under development. Documentation for the RInChI software.

INTERNAL PAGES

www-rinchi.ch.cam.ac.uk

1

RInChI

http://www-rinchi.ch.cam.ac.uk/website2015/index.html

Mdash; Goodman Group. Mdash; University of Cambridge. The aim of the RInChI project, in the same vein as InChI, is to create a unique data string to describe a reaction. Reaction InChIs, or RInChIs, are such data strings. They use the InChI software and from an rxn input file a RInChI can be created. The tools for doing this are below, and some helpful information is given in the help. Python 2 and Python 3. Download the current version of the RInChI software (as of Mar 2015). Information provided by jmg...

2

RInChI

http://www-rinchi.ch.cam.ac.uk/website2015/analysis.html

Mdash; Goodman Group. Mdash; University of Cambridge. RInChIs, once generated, can provide a compact database for further analysis. The tools for doing this are below, and some helpful information is given in the help. Python 2 and Python 3. Please note that the RInChI code only runs on Python 2. A Python 3 compatible version is under development. RInChIs can be added in such a way that the individual steps for a multistep reaction are combined into a single RInChI describing the whole process. Small RIn...

3

RInChI

http://www-rinchi.ch.cam.ac.uk/website2015/conversion.html

Mdash; Goodman Group. Mdash; University of Cambridge. The aim of the RInChI project, in the same vein as InChI, is to create a unique data string to describe a reaction. Reaction InChIs, or RInChIs, are such data strings. They use the InChI software and from an rxn input file a RInChI can be created. The tools for doing this are below, and some helpful information is given in the help. Python 2 and Python 3. Paste RInChI and, optionally, RAuxInfo (seperated by a newline) below to generate an rxnfile.

4

RInChI

http://www-rinchi.ch.cam.ac.uk/website2015/dtools.html

Mdash; Goodman Group. Mdash; University of Cambridge. As of 2015, a large database of RInChIs has been constructed, which can be searched and analysed relatively easily. The tools for doing this are below, and some helpful information is given in the help. Python 2 and Python 3. Please note that the RInChI code only runs on Python 2. A Python 3 compatible version is under development. Long RInChI Key Lookup. Enter the long RInChI key below:. Short RInChI Key Lookup. Enter the short RInChI key below:.

5

RInChI

http://www-rinchi.ch.cam.ac.uk/website2015/documentation.html

Mdash; Goodman Group. Mdash; University of Cambridge. The aim of the RInChI project, in the same vein as InChI, is to create a unique data string to describe a reaction. Reaction InChIs, or RInChIs, are such data strings. They use the InChI software and from an rxn input file a RInChI can be created. The tools for doing this are below, and some helpful information is given in the help. Python 2 and Python 3. Rinchi search.py # # # # # # # # # # # # # # # # # # #.

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www-jmg.ch.cam.ac.uk

Molecular Weight Calculation

http://www-jmg.ch.cam.ac.uk/tools/magnus/MolWeight.html

Sorry, your web browser does not support java. The data for atomic weights and isotope distributions can be examined using the periodic table applet. August 2006: modified to allow for the weight of an electron. All HRMS weights now assume ions have a single positive charge. 169; Goodman Group, 2005-2016; privacy. Last updated August 18, 2016.

www-jmg.ch.cam.ac.uk

Jonathan M Goodman

http://www-jmg.ch.cam.ac.uk/jmg.html

Professor of Chemistry at the University of Cambridge. Jonathan Goodman studied boron-mediated aldol reactions during his PhD with Professor Ian Paterson FRS. At the University of Cambridge. He then did a post-doc with Professor Clark Still at Columbia University, before returning to the chemistry department at Cambridge, where he is now Professor of Chemistry and Deputy Director of the Centre for Molecular Informatics. In 2013, he won the RSC's Bader Award. 169; Goodman Group.

www-jmg.ch.cam.ac.uk

studies

http://www-jmg.ch.cam.ac.uk/studies.html

A series of representations of an enzyme moving. Check molecular data in theses and papers - project with the RSC. Check molecular weights, find formulae from high-resolution mass spec data, simulate RotaVap behaviour, visualise kinetics, etc. An index of websites for university chemistry departments around the world and for chemistry journals. What shape are unbranched alkanes? Transition states for Tetrahedron. T-butylisopinocampheylchloroborane adduct to acetophenone. 169; Goodman Group.

www-jmg.ch.cam.ac.uk

NMR calculation resources: CP3 and DP4

http://www-jmg.ch.cam.ac.uk/tools/nmr

Assignment of stereochemistry and structure using CP3 and DP4. Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation. S G Smith and J. M. Goodman J. Org. Chem. Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability. S G Smith and J. M. Goodman J. Am. Chem. Soc. Expanding DP4: Application to drug compounds and automation. K Ermanis, K. E. B. Parkes, T. Agback and J. M. Goodman Org. Biomol. Chem. Last updated September 18, 2016.

www-jmg.ch.cam.ac.uk

Chemical History

http://www-jmg.ch.cam.ac.uk/history.html

Today in Chemical History: Monday, September 19th, 2016. William Lever, Viscount Leverhulme. Born on this day 1851; Ob. 1925. Established a soap making company. In 1886, which is now part of Unilever. And endowed the Leverhulme Trust. Born on this day, 1839; Ob. 1922. Chocolate manufacturer and philanthropist. 169; Goodman Group. Last updated September 19, 2016.

www-jmg.ch.cam.ac.uk

publications

http://www-jmg.ch.cam.ac.uk/publications

Visual representation of titles. Goldilocks Catalysts: Computational Insights Into The Role Of The 3, 3' Substituents On The Selectivity of BINOL-derived Phosphoric Acid Catalysts. J P Reid and J. M. Goodman. J Am Chem. Soc. DOI: 10.1021/jacs.6b02825. Highlighted as a JACS spotlight paper. A Practical Guide for Predicting the Stereochemistry of Bifunctional Phosphoric Acid Catalyzed Reactions of Imines. J P Reid, L. Simon and J. M. Goodman. Acc Chem. Res. DOI: 10.1021/acs.accounts.6b00052. Base-Mediated ...

www-jmg.ch.cam.ac.uk

InChIKey Collision

http://www-jmg.ch.cam.ac.uk/data/inchi

Two isomers of spongistatin: One InChIKey. International chemical identifier for reactions (RInChI). G Grethe, J. M. Goodman and C. H. G. Allen. 169; Goodman Group, 2005-2016; privacy. Last updated September 18, 2016.

www-jmg.ch.cam.ac.uk

data

http://www-jmg.ch.cam.ac.uk/data

Recent publications from the Cambridge Chemistry Department. Cambridge Chemistry Department Publications. ISI Web of Knowledge. Calcium hydroxide with six water molecules. 169; Goodman Group. Last updated September 18, 2016.

www-jmg.ch.cam.ac.uk

tools

http://www-jmg.ch.cam.ac.uk/tools.html

Software developed in the Goodman Research Group is available in this directory. Into a single executable, and adds many extra commands. Acca Documentation. CP3 - NMR comparison protocol. DP4 - NMR analysis protocol. A program for displaying structures. Genetic Algorithm Conformation Search. This program, written by Nikhil Nair, uses genetic algorithms to explore conformation space. Magnus: Chemical Calculations in Java. Better information for organic chemists. Was written by Mark Mackey.

www-jmg.ch.cam.ac.uk

Goodman Group Members

http://www-jmg.ch.cam.ac.uk/people.html

169; Goodman Group. Last updated September 19, 2016.

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RInChI

The aim of the RInChI project, in the same vein as InChI, is to create a unique data string to describe a reaction. Reaction InChIs, or RInChIs, are such data strings. They use the InChI software and from an rxn input file a RInChI can be created. The tools for doing this are below, and some helpful information is given in the help. Python 2 and Python 3. Please note that the RInChI code only runs on Python 2. A Python 3 compatible version is under development. Documentation for the RInChI software.

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