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.

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

test.py,How do you specify a specific molecule simles to generating? #19

Open
lonngxiang opened this issue Nov 11, 2022 · 4 comments

Comments

@lonngxiang
Copy link

No description provided.

@JackAILab
Copy link

I also have this problem~ I find it hard to generate the 3D structure through the test result.

@MinkaiXu
Copy link
Owner

MinkaiXu commented Apr 5, 2023

Hi, indeed you can write your molecule graph into .pkl, as the same format in the provided training/test sets.

@JackAILab
Copy link

JackAILab commented Apr 5, 2023 via email

@MinkaiXu
Copy link
Owner

MinkaiXu commented Apr 5, 2023

Hi,

For visualization, we just use the software called PyMol, which can render molecular structures.
Sorry that this is an entire software and we couldn't provide all guidelines for using the software.
We suggest you can refer to their official document for full details (https://pymol.org/dokuwiki/).

Thanks!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

3 participants