I really appreciate your creative work on this project! It has been very helpful for my research on elementary reactions and polymer synthesis. I recently encountered a specific challenge regarding Hydrogen atoms and would like to ask for your advice:
In many SMILES representations, Hydrogen atoms are implicit. However, for certain elementary reactions where H-transfer is critical, I need to ensure that. Have you considered a specific strategy for H-atom alignment in your experiments, or is there a standard post-processing step within your codebase that I might have overlooked?
I really appreciate your creative work on this project! It has been very helpful for my research on elementary reactions and polymer synthesis. I recently encountered a specific challenge regarding Hydrogen atoms and would like to ask for your advice:
In many SMILES representations, Hydrogen atoms are implicit. However, for certain elementary reactions where H-transfer is critical, I need to ensure that. Have you considered a specific strategy for H-atom alignment in your experiments, or is there a standard post-processing step within your codebase that I might have overlooked?