Supratik Mukhopadhyay

e MolFrag 2 and e Synth 2: Sound Fragment-Based Molecular Decomposition and Reconstruction

Abstract We present eMolFrag2 and eSynth2, enhanced successors to eMolFrag and eSynth for fragment-based molecular decomposition and reconstruction. eMolFrag2 is a complete reimplementation of eMolFrag in Python, using RDKit and graph-based molecular representations to preserve c...