Skip to content
New issue

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

Sign up for GitHub

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

Already on GitHub? Sign in 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.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in 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