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isayevlab / Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF
MIT License
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SDF as an input file #83

Open OphirKa opened 3 months ago

OphirKa commented 3 months ago

Hi, I'm trying to use a sdf file with possible conformers as an input file, but I tried all of the initial conformers were optimized separately (even though all of them share SMILES pattern). Is there any way to write the conformers into the sdf file so the code will recognize different conformers of the same molecules? Thank you!

LiuCMU commented 3 months ago

Hi @OphirKa, you could use the opt_geometry function if you just want to optimize an existing conformer ensemble. Here is the API link

OphirKa commented 3 months ago

Thank you for your answer. The argument gpu_idx can accept only integers. Is there any option to use more than one GPU cuda with this function?

LiuCMU commented 3 months ago

unfortunately, not yet. Maybe try to run multiple jobs with it?