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Table 1 Description of the most important modules

From: AMADAR: a python-based package for large scale prediction of Diels–Alder transition state geometries and IRC path analysis

Modules Description Dependencies classes (methods) Length
IRC Builds input files for IRC calculations and analyzes outputs files 2 (51) 2127 lines
RFA Carries out numerical derivations from IRC paths data; and returns 2D plots of V, F, and K along the IRC path 5 (48) 1780 lines
TS Prepares input files for the refinement of guess TS, and analyzes the outputs 1 (36) 1770 lines
Geom_3D Converts mol objects into 3D geometries, and prepares input files for electronic structure calculations Retro-DA 0 (5) 335 lines
Retro_DA Realizes the retro-DA transformation of the cycloadducts (CA), and identifies the reactive site for each pathway to the (CA) 0 (16) 416 lines
RFD Carries out the atomic (fragment) decomposition of the reaction force (constant) IRC 2(20) 525 lines
Guess Analyzes outputs of the redundant coordinate optimization (pseudo-guesses) and builds inputs for the guess TS 2 (27) 817 lines