Open dhruv-acog opened 1 year ago
The README only shows how to generate conformers for molecules in test set. Is there a way to generate conformations for specific input SMILES?
Hi, sorry I didn't provide a good script for this. A solution is you can write your molecule graph into .pkl, in the same format in the provided training/test sets.
The README only shows how to generate conformers for molecules in test set. Is there a way to generate conformations for specific input SMILES?