Prune multiple conformers with a rmsd cutoff

isayevlab / Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF

MIT License

146 stars 32 forks source link

Prune multiple conformers with a rmsd cutoff #39

Closed ichxw closed 1 year ago

ichxw commented 1 year ago

Does it support pruning conformers unless their RMSD is higher than a cutoff in rmsd?

LiuCMU commented 1 year ago

yeap. You can use this argument threshold. If the RMSD between two conformers are within the threhold, they are considered as duplicates. One of them will be removed. Duplicate removing are excuted after conformer enumeration and geometry optimization. The default value is 0.3 Angstrom.

This is also specified here

ichxw commented 1 year ago

Perfect! Thanks.

LiuCMU commented 1 year ago

Sure, I will close this issue. Let us know if you have any other questions in the future!