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

Definition of eccentricity in documentation is wrong #4952

Closed
drkeoni opened this issue Jan 26, 2022 · 0 comments · Fixed by #4953
Closed

Definition of eccentricity in documentation is wrong #4952

drkeoni opened this issue Jan 26, 2022 · 0 comments · Fixed by #4953

Comments

@drkeoni
Copy link
Contributor

drkeoni commented Jan 26, 2022

I noticed recently that the definition of molecular eccentricity as described in the python documentation (i.e. https://www.rdkit.org/docs/source/rdkit.Chem.Descriptors3D.html) shows the denominator as pm3**2 when it should be simply pm3 (per the reference cited there).

I've verified that the code itself (RDKit::Descriptors::eccentricity) has the correct definition so there's no actual bug in the code.

I'll submit a pull request for fixing the python docs.

@drkeoni drkeoni added the bug label Jan 26, 2022
drkeoni pushed a commit to drkeoni/rdkit that referenced this issue Jan 26, 2022
@greglandrum greglandrum added this to the 2022_03_1 milestone Jan 27, 2022
greglandrum pushed a commit that referenced this issue Jan 27, 2022
Co-authored-by: Jon Sorenson <jon@atomwise.com>
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

Successfully merging a pull request may close this issue.

2 participants