keiradams / SQUID

Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"

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encoding custom molecules

orgw opened this issue · comments

Hi! I'm trying to encode custom molecules(fragment molecules). What steps should i take? it seems that get_starting_seeds returns nothing. would updating AtomFragment_database based on MOSES a solution?

HI Iam facing the same issue for custom molecules the get_starting_seed returns an empty array.

Please help