منابع مشابه
The status of the InChI project and the InChI trust
The IUPAC InChI/InChIKey project has evolved to the point where its future development and promulgation require a new management system that will provide stable and financially viable administrative arrangements for the foreseeable future. This is necessary to give the world-wide chemistry community that IUPAC serves the confidence that facilities for development, maintenance and support of the...
متن کاملStatus of the InChI algorithm and InChI trust
Progress of the IUPAC InChI/InChIKey project continues to move ahead quote well. Use of the algorithm has increased over the past year to the point that numerous publications use and refer to InChI. The Markush and Polymer/Mixtures IUPAC InChI working groups have completed their initial work and/or are moving ahead at a good pace. Publicity for the project is good and has resulted in considerab...
متن کاملTautomer Identification and Tautomer Structure Generation Based on the InChI Code
An algorithm is introduced that enables a fast generation of all possible prototropic tautomers resulting from the mobile H atoms and associated heteroatoms as defined in the InChI code. The InChI-derived set of possible tautomers comprises (1,3)-shifts for open-chain molecules and (1,n)-shifts (with n being an odd number >3) for ring systems. In addition, our algorithm includes also, as extens...
متن کاملInChI: a user’s perspective
Exchange of chemical structures between practicing chemists is essential to chemical communication. The International Chemical Identifier (InChI) provides a means for lossless communication of structures without resort to any proprietary software or databases nor does it require any payment or royalty fees. This perspective describes why the InChI is valuable to all chemists and how it will be ...
متن کاملInChI - the worldwide chemical structure standard
Since its introduction in 2005 the IUAPC InChI chemical structure standard has become the international, worldwide standard for defined chemical structures. This presentation will describe the extensive use and dissemination of the InChI and InChIKey structure representations by and for the world-wide chemistry community, the chemical information community, and major publishers and disseminator...
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ژورنال
عنوان ژورنال: Journal of Chemical Education
سال: 2018
ISSN: 0021-9584,1938-1328
DOI: 10.1021/acs.jchemed.8b00090