Cambridge Data Files
The original format of the Cambridge Data Base was to provide
3 files (BIB, CON, DAT) per compound for the bibliography,
chemical structure, and crystal structure data. (For some
compounds there were multiple BIB or DAT files, but this is
not illustrated here). JUMBO has a parser which reads
one or more of these files and combines the results into a
single CML Object (NOTE: there is no attempt to make the contents
scientifically consistent). The input files (concatenated for convenience)
are in
apoacu.ccdc and the CML translation in
apoacu.cml
The resultant TOC
shows the combination, with much of the information visible.
The molecule has both 2-dimensional (under FORMULA) and 3-dimensional
molecular information - the latter being held as fractional coordinates
(under ATOMS).
CML has a fractional2cartesian converter and the resultant molecule
can be seen (it is rotatable and scalable through homogeneous 4x4
transformations).
It can also be queried and the screenshot shows
the situation immediately after querying the distance between the 2
copper atoms (cyan balls).
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©
Peter Murray-Rust, 1996, 1997