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42eecc664d
* first pass, does not yet actually work * pass2, same problems * pass2, same problems * another test * new tests; bugfix * move the code out to a header * add a double bond example * enable auto-downloads of the code * move the function to its own namespace * first pass at a basic python wrapper * change coordgen commit used * try supporting bond stereo; does not currently work * cis/trans seems to now work. * first pass at templates; needs testing * use the fixed flag too * need mol align * expand test * initial pass at python wrapper for template * simplify tests * add an option to directly use a substructure match for alignment * scaling * add #define * Define a cache setting for RDK_COORDGEN_LIBS to allow these to be used in other packages * return the conformer id from addCoords * Make CoordGen the default when it’s available. This is a backup commit… the tests don’t even come close to passing. * add some debugging options for a bit * add alignment step to testing when using non-fixed coords * Add global to allow use of CoordGen to be disabled get the basic depictor tests working * make coordgen the default when it is available * make sure things continue to work when coordgen is disabled * get windows builds working * mods to get this building on windows. something is screwy with the fileParsersTest1 * no need to generate coords for the 1K C string * fix java wrappers * works on linux * update the (stupid) way dependencies were handled on windows. this allows a lot of cleanup of cmake files (still more to do) the linux build is unlikely to work due to the way _statics aren't handled * docs * extend forceRDKit applicability * switch coordgen version * try using templates * try to get the template dir finding reasonably robust w.r.t. conda install * continuing to iterate on the way the template file is installed * fix a problem caused by the merge * remove test that should never have been checked in * update expected results for cartridge tests * switch back to using the RDKit as the default coordinate generator