This small PR removes the external ts_egnn code and relies on the external package ts_ml for the TS generation workflow. It also introduces the initial version of the TS screener, which relies on code from the ts_ml package. Finally, it also adds a helper function to parse a TS generation folder and check the individual failure modes for each conformer (this is separate from the rest of the code in this PR).
This small PR removes the external
ts_egnncode and relies on the external packagets_mlfor the TS generation workflow. It also introduces the initial version of the TS screener, which relies on code from thets_mlpackage. Finally, it also adds a helper function to parse a TS generation folder and check the individual failure modes for each conformer (this is separate from the rest of the code in this PR).