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