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

Replace deprecated morgan FP function with MorganGenerator #78

Closed
JochenSiegWork opened this issue Aug 30, 2024 · 0 comments · Fixed by #83
Closed

Replace deprecated morgan FP function with MorganGenerator #78

JochenSiegWork opened this issue Aug 30, 2024 · 0 comments · Fixed by #83
Labels
status: completed Issue that was successfully solved type: maintenance Improvement of code or keeping the code up to date
Milestone
v0.9.0

Comments

@JochenSiegWork
Copy link
Collaborator

RDKit prints a warning now when we use the old AllChem.GetMorganFingerprintAsBitVect. This is the only place we still use it:

MolPipeline/molpipeline/mol2any/mol2morgan_fingerprint.py

Line 155 in b18b78b

_ = AllChem.GetMorganFingerprintAsBitVect(

This blog post explains how to use MorganGenerator with bit info https://greglandrum.github.io/rdkit-blog/posts/2023-01-18-fingerprint-generator-tutorial.html
@c-w-feldmann c-w-feldmann added status: backlog Things we will work on, but not right now type: maintenance Improvement of code or keeping the code up to date labels Sep 4, 2024
@JochenSiegWork JochenSiegWork mentioned this issue Sep 9, 2024
Merged
@c-w-feldmann c-w-feldmann added this to the v0.9.0 milestone Sep 18, 2024
@c-w-feldmann c-w-feldmann added status: completed Issue that was successfully solved and removed status: backlog Things we will work on, but not right now labels Sep 27, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
status: completed Issue that was successfully solved type: maintenance Improvement of code or keeping the code up to date
Projects
None yet
Milestone
v0.9.0
Development

Successfully merging a pull request may close this issue.

mol2morgan_fingerprint: remove deprecated fp function basf/MolPipeline
2 participants
@c-w-feldmann @JochenSiegWork