Category Archives: crystaleye

CrystalEye and repositories: distribution and integrity

Andrew Dalke has raised two useful issues and I will address them separately. The first is about integrity of a repository (I will start using that word rather than database). Andrew Dalke Says: November 4th, 2007 at 2:19 am eDuring … Continue reading

Posted in crystaleye | 1 Comment

CrystalEye: data loss and corruption through legacy files

Andrew Dalke raised the issue of data corruption: Andrew Dalke Says: November 4th, 2007 at 2:32 am e PMR: Moreover crystal structures contain problems such as disorder and partial occupancy which are impossible to hold in an SDFile as far … Continue reading

Posted in chemistry, crystaleye | 8 Comments

CrystalEye repository: technical aspects

There has been some confusion recently (post+comments , post+comments) about copying and redistributing CrystalEye. While some of this relates to the legal, moral and ethical issues, there are major technical aspects that need to be understood. Here are some, without … Continue reading

Posted in crystaleye | 1 Comment

COST and CrystalEye: What's the longest B-C bond?

In my talk to COST I demonstrated CrystalEye – Nick Day’s collection of > 100,000 crystal structures. I like giving live demos – at least it keeps me on my toes – and so I loaded the CrystalEye Home page. … Continue reading

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Joe Townsend's PhD and data-driven science

Joe was examined yesterday by Martin Dove (Cambridge) and Henry Rzepa – of course nothing is official but he was given the indication “minor corrections”. So I will congratulate Joe on having to make corrections. I won’t put words into … Continue reading

Posted in crystaleye, data, nmr | Leave a comment

Dissemination of CrystalEye

There has been considerable interest in having access to the bulk knowledgebase of CrystalEye – WWMM which contains primary data for over 100,000 crystal structures  and probably over 1 million copies of fragments derived from those. We are obviously excited … Continue reading

Posted in crystaleye, data | 2 Comments

ATOMic crystals

How do we disseminate our CrystalEye data? If we use one large file, even zipped, it will run into gigabytes. Also it can’t easily be updated.  Jim Downing has started to set up AtomPP feeds for disseminating  it. Geoff Hutchison … Continue reading

Posted in crystaleye, data, semanticWeb | 7 Comments