> We could not really find hard guidelines for coding standards, or what kinds > of tests are desired, so I'd appreciate any feedback on that. The code in the > patch is based on the exampleformat.cpp template and was further developed by > two colleagues and myself at Culgi. We presently test conversion to and from > the MOL and MOL2 formats in our own test suite.
We would definitely appreciate some "authentic" files for testing. I should get the broader round-trip test suite going again, but having "original" files (i.e., not created by Open Babel) is definitely a help when testing. One side question - your website mentions QEq charges. Are you using the OB code for that? There has been some question as to the OB implementation of QEq charges, but there obviously isn't an open test set. If you have an independent implementation, I'd be curious to compare point charges across a range of molecules. Thanks, -Geoff _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
