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* add bounding box * in bounding box add __all__ = [Box] in __init__.py add some sequences about license * add reaction type control in init add import reaction type control * add reaction type control in init add import reaction type control * deleted extra line, comments not porusski. removed oddities in RTC * Delete bounding_box Deleted bounding_box from commit and made PEP formatting * Adjust reaction_type_control Renamed method __read. Now this method is called __magic. Corrected license, redid the method __read. Now its just for one reaction and without loop. therefore corrected fit and predict functions. * Get better reaction_type_control Changed the name of the magic function. In this function, the parameter is called structure instead of X. Changed the year 2019 to 2018. get_center_atoms () is obsolete now just center_atoms (). made train_signatures less accessible. I checked the model for what it zafitilas. * Get better reaction_type_control added dtype in iter2 * Get better reaction_type_control changed comment get subgraph =///
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