FAQs for ChemSpider
ALL ABOUT CHEMSPIDER
What is ChemSpider?
ChemSpider is a chemistry search engine. It has been built with
the intention of aggregating and indexing chemical structures and their associated information into a single searchable
repository and make it available to everybody, at no charge.
ChemSpider is a value-added offering of publicly available chemical structures since many additional properties have been
added to each of the chemical structures. We intend ChemSpider to offer the fastest chemical structure searches available
online and delivered with the flexibility and usability necessary to encourage repeat usage.
BEHIND THE WEB OF CHEMSPIDER
A) Database Content
Where are you sourcing your content databases?
Our database is built up from an aggregate of data sourced from
a series of publicly available data sources and from our collaborators. The
list of data providers is available online. This list will continue to expand
and will be updated on a regular basis. ChemSpider also has the ability to accept data submitted by our users. In this way
we are offering the opportunity to develop an Open Chemistry Community of users.
I have collected set of structures of and want to make this available via ChemSpider.
How do I do it?
The ChemSpider website offers to any chemists the ability to add
to the database content. In order to submit the data through the clearance process simply use the
outlined process
and forms.
B) Online Services
Why are some of the properties not calculated for some of my molecules?
The algorithms utilized at the online services page are provided
by third parties. All algorithms have specific limitations and predictions cannot be performed in all cases. We apologize
for this and welcome your feedback when you identify issues with the online services. We cannot guarantee any resolution.
Please explain how the Simple Search Screen works for text searching?
The simple search screen allows searching based on Systematic Name, Synonym, Trade Name, SMILES string or InChI string.
The search works by first searching on the synonym. if nothing is found then it converts the synonym to an InChI string
if possible (using ACD/Labs Name to Structure conversion software). If nothing is found using the InChI as the basis of
the search then a search is performed using the originally input text to search as a substring of a synonym.
Why do you only allow fairly simple molecules as inputs to your nomenclature generation
program?
The online transaction server utilized to generate the standardized
nomenclature is described at the ACD/Labs
website. The Free Naming is limited to molecules containing no more than 50 atoms, and no more than 3
rings, with atoms from among only H, C, N, P, O, S, F, Cl, Br, I, Li, Na, and K.
Which other interactive services do you plan to install at your site ?
At present we do not have any other services awaiting installation. If you have services
that you would like to suggest that we integrate with, or have your own services that you would like to connect into ChemSpider
please contact us at info@chemspider.com.
C) The Computing Behind ChemSpider
Will the users have access to the source code or ChemSpider database?
While ChemSpider is provided as a public service it is not an Open Source development. Neither the source code nor the aggregate
database will be made available for download. Individual molecules or small hit lists can be downloaded from the database.
Certain predicted properties may be excluded from the download.
What programming language(s) are you using?
ChemSpider is developed using a series of components and programming
languages. Its core is written as highly optimized C/C++. The database engine is Microsoft SQL Server and the Web user interface
is programmed using state of the art ASP.NET and C#. Various server-side scripting is done in Perl.
How do you convert 2D structures to 3D?
We use the conformational analysis tool known as
Balloon.
RIGHTS TO USE
Am I allowed to use the data I find on ChemSpider in a publication ?
Yes, all data displayed onscreen at ChemSpider can be used in
a publication.
May I use your service in my teaching class ?
Absolutely. We would especially like the academic community to
benefit from the information available on ChemSpider.
May I download the data and use it in my own database(s)?
You have limited rights in this regard. You can only assemble a database of 5000 structures or less,
and their associated properties, from our database without our permission. You can download up to 1000 structures
per day from the website. Please contact us at info@chemspider.com to request an extension outside this constraint.
These constraints are under regular review so please feel free to engage us in conversation.
CHEMICAL STRUCTURE REPRESENTATION AND SEARCH ENGINE
You allow submission of SMILES, InChI strings and InChIKeys for structure searching.
What are SMILES and InChI?
SMILES is a simple yet comprehensive
chemical language in which molecules and reactions can be specified using ASCII characters representing atom and bond symbols.
A SMILES string is human readable, is very compact, and if canonicalized
produces a unique string that can be used as a universal identifier for a specific chemical structure. For further details
the reader is referenced to the excellent tutorial on the
Daylight website.
The IUPAC International Chemical Identifier (InChI)
is a non-proprietary identifier for chemical substances. It was developed in a collaboration between IUPAC and NIST with
the intention of enabling easier linking of diverse data compilations. The InChI source code and application programming
interface is made available at no charge to the public. The reader is referred to the
project pages for ongoing status reports.
PROVIDING FEEDBACK TO CHEMSPIDER
How do I report bugs to ChemSpider developers?
Please send all bug reports at
info@chemspider.com. We will do our utmost to respond to you quickly but please note that registered users do receive
preferred treatment.
How do I submit new feature requests for the ChemSpider service?
Please send all new feature requests to
info@chemspider.com. We will do our utmost to respond to you quickly but please note that registered users do receive
preferred treatment. Our receipt of new feature requests is no indication of our commitment to include your request in our
future developments.
I would like to use the ChemSpider logo on my website. Do you have any branding guidelines
I should follow?
ChemSpider is a brand identity within the umbrella brand of the
Royal Society of Chemistry (RSC). A full style guide is available online here. This guide instructs the user on how
to apply the elements which make up the ChemSpider identity. ChemSpider is a sub-brand of the RSC and they share many elements
of design. For a full description of the RSC’s branding guidelines, go to RSC Style
Guide