Multiple Conformers

Open dhruv-acog opened this issue 2 years ago • 0 comments

Hi, after running the following two commands:

python -u script/gen.py --config_path ./config/drugs_default.yml --generator ConfGF --smiles c1ccccc1
python -u script/gen.py --config_path ./config/drugs_default.yml --generator ConfGFDist --smiles c1ccccc1

I noticed only one .pkl file is generated by each command - is it possible to generate more conformers for one given smiles?

Feb 22 '23 07:02 dhruv-acog