A recent series of D-F articles have discussed the use of NestedVM to compile cheminformatics programs written in C/C++ to pure java binaries that can be run on any system with a JVM. More specifically, an attempt to compile OpenBabel's
babel program to bytecode was only partially successful. With the help of Geoff Hutchison, the problem was resolved. This article introduces JBabel, a platform-independent, pure Java implementation of OpenBabel's
A Little About JBabel
JBabel was compiled from the Open Babel 2.1.1 source release and can be downloaded from SourceForge. The same jarfile was successfully tested on Linux, Windows and Mac OS X. You can verify JBabel works on your platform with the following command:
java -jar jbabel-20071209.jar -Hsmi smi SMILES format A linear text format which can describe the connectivity and chirality of a molecule Write Options e.g. -xt n no molecule name t molecule name only r radicals lower case eg ethyl is Cc
This version of JBabel was compiled with support for three formats:
- SMILES (smi). Non-canonical SMILES.
- MDL (mol). Molfiles and SD Files.
- Canonical SMILES (can). Canonical SMILES implementation donated by eMolecules.
I'll discuss exactly how support for these formats was added in a subsequent post. More formats will be added in the future. For now, let's just try JBabel out.
One way to use JBabel is interactively from the command line - just leave out an input or output file parameter. For example, if you wanted to get the eMolecules canonical SMILES for sertraline, you might do something like this (be sure to use two returns to begin processing):
java -jar jbabel-20071209.jar -ismi -ocan CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl CN[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc12 1 molecule converted 34 audit log messages
This canonical SMILES can be converted into a molfile with the following:
$ java -jar jbabel-20071209.jar -ismi -omol CN[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc12 OpenBabel12090723182D 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 ...
java -jar jbabel-20071209.jar -imol pubchem_benzodiazepine_20071110.sdf -ocan pubchem_benzodiazepine_20071110.smi ============================== *** Open Babel Warning in ReadMolecule WARNING: Problems reading a MDL file Cannot read title line 2117 molecules converted
This test, which parses 2117 records, required four minutes forty-five seconds on my system. For comparison, the natively compiled binary did the same thing in about thirteen seconds. Clearly, the JBabel performance hit is substantial.
Although it's very unlikely that JBabel will ever be useful in performance-critical situations, its portability makes it attractive for other uses. Examples include:
- application development in heterogeneous computing environments;
- use on systems in which native compilation may be difficult, such as those with unusual configurations or operating systems;
- cases in which native binaries work poorly or not at all, such as in applets and Java applications;
- situations in which performance is a minor consideration, such as in end-user applications that process only a few molecules at a time, or during application prototyping
This article has described JBabel, the first portable binary version of OpenBabel's
babel molecular file format interconversion program. The next article in this series will describe in detail the steps that were used to compile it.