Generating Conformers from SMILES

MinkaiXu / GeoDiff

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

MIT License

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Generating Conformers from SMILES #21

Open dhruv-acog opened 1 year ago

dhruv-acog commented 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?

MinkaiXu commented 1 year ago

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.