www-metaprint2d.ch.cam.ac.uk
MetaPrint2D
http://www-metaprint2d.ch.cam.ac.uk/metaprint2d
Centre for Molecular Informatics. Set the similarity strictness of the fingerprint matching:. Loose (2, 1.0, 1.0, 1.0, 1.0, 0.75, 0.5, 0.25). Default (3, 0.5, 1.0, 1.0, 1.0, 0.75, 0.5, 0.25). Strict (4, 0.1, 1.0, 1.0, 1.0, 1.0, 0.5, 0.25). Custom (set the values below). Number of exact levels:. ALL (Metabolite 2010.2). DOG (Metabolite 2010.2). HUMAN (Metabolite 2010.2). RAT (Metabolite 2010.2). 2008-2011 Sam Adams, Centre for Molecular Informatics. Information provided by sea36@cam.ac.uk.
chemicaltagger.ch.cam.ac.uk
ChemicalTagger Demonstration
http://chemicaltagger.ch.cam.ac.uk/instructions.html
Unilever Centre for Molecular Science Informatics. ChemicalTagger is a phrase-based semantic NLP tool for parsing the language of chemical experiments. It takes a string as input and produces an XML document as output. Tagging is based on a modular architecture and uses a combination of OSCAR4, domain-specific regex and English taggers to identify parts-of-speech. An ANTLR grammar is then used to structure the tagged tokens into tree-based phrases which are then converted into an XML document. Whitespace...
chemoinformatician.co.uk
Polymer Builder - Ed Cannon (JQuery)
http://chemoinformatician.co.uk/JChemPaintApplet/JQuery/PolymerBuilder.html
Polymer Builder Using JQuery. Repeat Unit #1: Search by Property. RUI: Search by Substructure.
opsin.ch.cam.ac.uk
About OPSIN
http://opsin.ch.cam.ac.uk/information.html
Centre for Molecular Informatics. During the development of OSCAR. The need to have a program to convert identified chemical names to connection tables arose. Due to the absence of any open source efforts with broad coverage of organic nomenclature work was started by Peter Murray-Rust and Joe Townsend on such a program. This work was continued by Peter Corbett cumulating in the creation of a system broadly similar to the current incarnation (Corbett and Murray-Rust 2006). Trivial acids and derivatives.
opsin.ch.cam.ac.uk
OPSIN: Open Parser for Systematic IUPAC Nomenclature
http://opsin.ch.cam.ac.uk/index.html
OPSIN: Open Parser for Systematic IUPAC nomenclature. Centre for Molecular Informatics. Updated 28/8/16: Made warning/error messages more visible. If you have found OPSIN useful in your work citing our paper. Would be very much appreciated. Depiction courtesy of the Indigo Toolkit. Enter a chemical name into the box and then click submit. The chemical structure described by the name, or why it could not be interpreted, will appear here. Journal Article (Free access). Centre for Molecular Informatics.
www-jmg.ch.cam.ac.uk
Goodman group NMR parameters
http://www-jmg.ch.cam.ac.uk/tools/nmr/nmrParameters.html
Goodman group NMR parameters. Please choose the appropriate parameter for your assignment:. If you have two spectra to assign to two possible compounds (one way round or the other) we recommend using the CP3 parameter. CP3 requires calculated and experimental shifts for two compounds. If you have one spectrum to assign to one of many possible compounds we recommend using the DP4 parameter. Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation.
librarymeme.blogspot.com
Library Meme: June 2007
http://librarymeme.blogspot.com/2007_06_01_archive.html
Aggregating the best library- and information technology-related podcasts. Friday, June 8, 2007. OPAL LIS Topics and Trends : An interview with David Weinberger. Originally posted on OPAL LIS Topics and Trends on June 6, 2007. An interview with David Weinberger, author of the book Everything is Miscellaneous. 175 MB file; playback time of 57 minutes). Talking With Talis : Diane Hillmann talks about metadata and standards. 56 mins, 39Mb]. During the conversation, we refer to the following resources:.
