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

Is it possible to calculate the PMI of the compounds? #71

Open
YojanaGadiya opened this issue Nov 23, 2022 · 0 comments
Open

Is it possible to calculate the PMI of the compounds? #71

YojanaGadiya opened this issue Nov 23, 2022 · 0 comments

Comments

@YojanaGadiya
Copy link

Dear team,

I am trying to calculate the principal moment of inertia (PMI) of a compound in PubChem. Is there a way to get this property directly from the script? If not, can you point me on how I can get the 3D conformer of the molecule that can be plugged into RDKit for further use with this - https://www.rdkit.org/docs/source/rdkit.Chem.Descriptors3D.html?

Thank you

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

1 participant