girke-lab / ChemmineR-git-svn-bridge

This is defunct, now replaced with https://github.com/girke-lab/ChemmineR
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create generalized format conversion function #13

Closed khoran closed 10 years ago

khoran commented 10 years ago

The original idea was to have one function to read any Open Babel supported format into an SDFset, or to write an SDFset to any format. However, when Open Babel does the reading it is read into a OBMol object which cannot be used as an SDF in R. In order to make it into an SDF it must be written out as an SDF string and then read back in using R code (read.SDFset), which is not very efficient. Its also equivalent to the user simply transforming their data into SDF format and then reading it with read.SDFset, so they might as well just do that. Files can be converted between Open Babel formats using the "convertFormatFile" function. There is therefore no need to implement anything here.