@tczorro I made some changes based on our discussion. Each commit should be self-explanatory, but please let me know if anything is unclear/undesired. I have a suggestion for changing the name of the horton_molgrid initializer of MolGrid, but I will wait until we can talk about it.
@tczorro I made some changes based on our discussion. Each commit should be self-explanatory, but please let me know if anything is unclear/undesired. I have a suggestion for changing the name of the
horton_molgridinitializer ofMolGrid, but I will wait until we can talk about it.