How to add a new file format¶
Adding support for a new file format is a relatively easy process, particularly with Open Babel 2.3 and later. Here are several important steps to remember when developing a format translator:
Create a file for your format in
src/formats/xml/(for XML-based formats). Ideally, this file is self-contained although several formats modules are compiled across multiple source code files.
Add the name of the new .cpp file to an appropriate place in
src/formats/CMakeLists.txt. It will now be compiled as part of the build process.
Take a look at other file format code, particularly
exampleformat.cpp, which contains a heavily-annotated description of writing a new format. XML formats need to take a different approach; see the code in
When reading in molecules (and thus performing a lot of molecular modifications) call :obapi:`OBMol::BeginModify() <OpenBabel::OBMol::BeginModify>` at the beginning and :obapi:`OBMol::EndModify() <OpenBabel::OBMol::EndModify>` at the end. This will ensure that perception routines do not run while you read in a molecule and are reset after your code finishes (see Lazy Evaluation).
Currently, lazy perception does not include connectivity and bond order assignment. If your format does not include bonds, make sure to call :obapi:`OBMol::ConnectTheDots() <OpenBabel::OBMol::ConnectTheDots>` and :obapi:`OBMol::PerceiveBondOrders() <OpenBabel::OBMol::PerceiveBondOrders>` after :obapi:`OBMol::EndModify() <OpenBabel::OBMol::EndModify>` to ensure bonds are assigned.
Consider various input and output options that users can set from the command-line or GUI. For example, many quantum mechanics formats (as well as other formats which do not recognize bonds) offer the following options:
-asCall only :obapi:`OBMol::ConnectTheDots() <OpenBabel::OBMol::ConnectTheDots>` (single bonds only)
-abNo bond perception
Make sure to use generic data classes like :obapi:`OBUnitCell` and others as appropriate. If your format stores any sort of common data types, consider adding a subclass of :obapi:`OBGenericData` for use by other formats and user code.
Please make sure to add several example files to the test set repository. Ideally, these should work several areas of your import code – in the end, the more robust the test set, the more stable and useful Open Babel will be. The test files should include at least one example of a correct file and one example of an invalid file (i.e., something which will properly be ignored and not crash babel).
Make sure to document your format using the string returned by
Description(). At the minimum this should include a description of all options, along with examples. However, the more information you add (e.g. unimplemented features, applications of the format, and so forth) the more confident users will be in using it.
That’s it! Contact the openbabel-discuss mailing list with any questions, comments, or to contribute your new format code.