Open hansen7 opened 2 years ago
Hi,
Thanks for your interest. The paper you referred corresponds to our kddcup solution: https://github.com/divelab/MoleculeX/tree/molx/BasicProp/kddcup2021
The code for conformer generation is here: https://github.com/divelab/MoleculeX/blob/29951d711f2923feb60914147feb450e2c0c922f/BasicProp/kddcup2021/conformer/gen_confs.py#L30
Thanks for sharing!
I can't find the codes for the conformer screening, which is the descried in the arXiv:
neither from here https://github.com/divelab/MoleculeX/blob/29951d711f2923feb60914147feb450e2c0c922f/Molecule3D/preprocess/PubChemQCDataset.py#L195-L197
nor here: https://github.com/divelab/MoleculeX/blob/29951d711f2923feb60914147feb450e2c0c922f/molx/dataset/molecule3d.py#L135-L137
would you mind elaborating a bit more?