Skip to content
New issue

Have a question about this project? # for a free GitHub account to open an issue and contact its maintainers and the community.

#

By clicking “#”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? # to your account

Jump to bottom

Generating Conformers from SMILES #21

Open
dhruv-acog opened this issue Feb 24, 2023 · 1 comment
Open

Generating Conformers from SMILES #21

dhruv-acog opened this issue Feb 24, 2023 · 1 comment

Comments

@dhruv-acog
Copy link

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
Copy link
Owner

MinkaiXu commented Apr 5, 2023

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.

# for free to join this conversation on GitHub. Already have an account? # to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@MinkaiXu @dhruv-acog