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ChemSpider is a web-based database of small molecules, with associated data and links. The site is free to use, and you can search and access all of the available data on the site without registering an account. The data in ChemSpider has been supplied by various institutions and commercial companies.

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API methods support generation of InChI strings, either by converting other formats, e.g., SMILE, or uploading or creating drawings of chemical structures. Resolver methods interpret InChIString or InChIKey values submitted with the request and return the associated chemical structures.

RSC ChemSpider API Documentation ChemSpiPy provides a way to interact with ChemSpider in Python. It allows chemical searches, chemical file downloads, depiction and retrieval of chemical properties: >>> from chemspipy import ChemSpider >>> cs = ChemSpider('') >>> c1 = cs.get_compound(236) # Specify compound by ChemSpider ID >>> c2 = cs.search('benzene') # Search using name, SMILES, InChI, InChIKey, etc. ChemSpider REST API v1.0 - SDKs Science Chemistry , Reference The ChemSpider REST API enables developers to work with ChemSpider's database of chemical structures, properties, and associated information. Just activated my new Chemspider API key. It works with the online version of Chemspider but won't work in ChemSpiPy.

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As per Wikipedia's Definition of API: In computer programming, an application programming interface (API) is a set of subroutine definitions, protocols, and tools for building software and applications. ChemSpider; Tipo: base de datos química, base de datos biológica y repositorio de datos: Género: Documentación, Internet: Fundación: febrero de 2007: Fundador: Antony John Williams The problem is that the ChemSpider website only defines certain REST interfaces. There's a "demo API" that allows access to the properties  Look for and retrieve ChemSpider API key stored in .Renviron or .Rprofile. 6 Feb 2021 cir_query. Query Chemical Identifier Resolver.

NIVANorge/chemspideR: R Wrapper for ChemSpider's API Services ChemSpider has announced a fundamental change to the syntax of their API services in late 2018. This package provides convenience wrappers for the new API functionalities of ChemSpider, as well as complementary functions.

cas() inchikey() smiles() Extract parts from webchem objects. ping_service() Ping an API used in webchem to see if it's working. cs_datasources() Retrieve ChemSpider data sources. parse_mol() Parse Molfile (as returned by ChemSpider) into a R-object.

Chemspider api

Step-by-step guide to creating a ChemWriter-enabled web page that submits chemical structures to ChemSpider for exact structure search.

Chemspider api

Deprecated and defunct SpiderMass is a program for semantic chemical database generation, metabolite identification and de-novo formula generation from mass spectrometry data.. The software is a re-implementation of the "Seven Golden Rules" by Kind & Fiehn (2007) with additional features. Database Aggregators for Metabolomics contain sources, tools and technologies to perform common and batch wise tasks for metabolite annotations.

Chemspider api

Keeping your API key hidden is good practice. Value. an API key See Also.
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Chemspider api

ChemSpider has introduced a new API syntax in late 2018, and the old ChemSpider API syntax will be shut down at the end of November 2018. {chemspiderapi} provides R wrappers around the new API services from ChemSpider. The aim of this package is to: 1) Translate the new ChemSpider API services into R-friendly functions.

ChemSpider has announced a fundamental change to the syntax of their API services in late 2018. This package provides convenience wrappers for the new API functionalities of ChemSpider, as well as complementary functions.
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CLiCC also integrates existing resources, including ChemSpider's API, three widely used QSAR tools, and two predictive models that utilize machine learning  

Web services via API. Linked to user software. (Integration timescale?) Simple set   11 Oct 2011 ChemSpider "ChemSpider is a free chemical structure database providing fast text and structure search access to over 26 million structures  21 Jun 2011 A 5 minute overview of how to perform searches using text terms, and giving some insight in how to overcome some commonly encountered  ChEMBL web services API live documentation Explorer. Version: data. GET GET. chembl/api/data/activity_supplementary_data_by_activity/:ID  I have been trying (Chemspider API, PubChem and the chemical identifier Resolver) but there are still some ids … identifier – Identifiers (e.g.


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ChemSpiderは2018年になってAPIを刷新しましたが，今回紹介する方法は最新版 に対応したものになっています． 目次 [隠す]. 1 

cas() inchikey() smiles() Extract parts from webchem objects. ping_service() Ping an API used in webchem to see if it's working. cs_datasources() Retrieve ChemSpider data sources. parse_mol() Parse Molfile (as returned by ChemSpider) into a R-object.