Monthly Archives: June 2008

Availability of Crystallographic Data and Errors therein

There has been a lengthy correspondence on the SimBioSys blog about the availability of crystallographic data frm the Cambridge Crystallographic Data Centre (CCDC). It raises general concerns about access to scientific data, refers to this blog, and puts in focus … Continue reading

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CrystalEye in Chemspider - stereochemistry

In a previous post ( CrystalEye links in Chemspider) and links I discussed the information and meta-information in Chemspider relating to an entry in CrystalEye. I took the first one in the collection. [I skip the second as I believe … Continue reading

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CrystalEye links in Chemspider

I have agreed to review the CrystalEye data in Chemspider and before reading this post you should read the background carefully ( CrystalEye and Chemspider). The main points are that Crystaleye was not designed to be redistributable and that the … Continue reading

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CrystalEye and Chemspider

Chemspider (Antony Williams) has asked on his blog for feedback on CrystalEye and shall respond in some detail. I shall try to exclude any personal judgment and not make statements about the value of the process. In essence it will … Continue reading

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Open data is essential for science

An important set of papers on Open Data and science: The June issue of the Journal of Science Communication is now available (Peter Suber) . OA-related articles: Alessandro Delfanti, Collaborative Web between open and closed science Bora Zivkovic, The future … Continue reading

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CrystalEye - an example of a data repository

I shall be writing a number of posts about (chemical) crystallography - which may be of wider interest to those interested in data quality assessment, robotic harvesting, robotic calculation, hyperlinking, repositories and the free access to scientific data. I'll start … Continue reading

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Update and emphasis on publishing and Crystallography

I have been off air for a week part of which is because we have been concentrating on crystallography. The next few posts will cover various aspects of this subject - but there are many which are general enough that … Continue reading

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Naming things

Two things from today - a presentation by one of my colleagues (revealed later) on "Naming things" - or a similar title - which isn't yet public and they'll be giving at a meeting next week. I won't give it … Continue reading

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Chemical names and structures continued

Antony Williams, Rich Apodaca and I have been having a debate on our blogs about how to identify chemicals (I choose this word so as not to be too specific) to a machine. Antony has a long and detailed response … Continue reading

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There is no “right structure” for a compound

A few days ago I promise d to respond to Antony Williams' post on associating chemical names with structures. I wrote: There is no “right structure (sic)” for a compound. There are structures which have a very high probability of … Continue reading

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