A set of libraries ("converters") which provide conversion to and from CML.
Note:
As of 2020-01-01 the the official home of the JUMBOConverters is:
https://github.com/BlueObelisk/jumbo-converters.
The old home of JUMBOConverters at: https://bitbucket.org/wwmm/jumbo-converters,
is subject to be removed once Bitbucket removes all Mercurial repositories mid-2020.
In general conversion TO CML is lossless as CML can - in principle - hold most concepts found in chemical files. In general conversion FROM CML is lossy. JUMBOConverters concentrates on preserving document structure where possible and therefore is particularly well suited for complex document types (although converters for simpler ones are obviously possible).
JUMBOConverters may normalize or transform certain aspects of CML (e.g. deducing atomParity from bondStereo). However it is not primarily an engine for calculating molecular or other properties.
JUMBOConverters is designed as a series of modules where the output from one can be piped into the input of another. It should be possible to integrate it into workflows or scripts. Each module should be side-effect-free (although error- reporting and logging is still being worked on).
The JUMBOConverters package includes a simple tool for converting all files in a directory structure. This uses ApacheCommons DirectoryWalker and visits every file in the tree with a given suffix. The output files all have the same given output suffix and are located in a specified absolute or relative directory structure.
Each converter is accessed through its java classname, such as
org.xmlcml.cml.converters.molecule.pubchem.PubchemXML2CMLConverter
The caller must know the name of the converter (there is no inifinite magic yet).
The distribution includes an executable file whose main() method runs org.xmlcml.cml.converters.ConverterCommand.
This must be in your classpath. This uses the Apache CommandLine interface to interpret a command. Typical usage:
java -jar jumboconverters.jar
will give the commandline options (and I hope a list of converter classes)java -jar jumboconverters.jar -converter org.xmlcml.cml.converters.molecule.pubchem.PubchemXML2CMLConverter
will run the Pubchem2CML converter in the current directory and with default suffixes (not recommended)java -jar jumboconverters.jar -converter org.xmlcml.cml.converters.molecule.pubchem.PubchemXML2CMLConverter -sd examples/input -odir ../output -is pubchem.xml -os pubchem.cml
will run the Pubchem2CML converter starting in the grandchild directory (examples/input) and output to examples/output (relative to each input directory). the input suffix is pubchem.xml and the output pubchem.cml
