-
Notifications
You must be signed in to change notification settings - Fork 32
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
add rdkit dependency to bionemo-geometric #432
Conversation
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
LGTM w/ change: provide version constraints for rdkit
.
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
@sveccham Just FYI rdkit's conformer generation code can be sensitive to its dependency numpy version. I had to pin both numpy and rdkit versions to:
"numpy==1.26.4",
"rdkit==2023.9.5",
in order to reproduce some diffdock results
/build-ci |
/build-ci |
1 similar comment
/build-ci |
/build-ci |
(NOTE: delete these instructional lines as you fill-out this PR template)
(NOTE: _template is designed to be filled-in and used as the squashed commit message for the entire PR. Italicized text is intended to be deleted as you fill in this template. Use the text between the
---
)High level summary of changes. Try to keep this as short and informative as possible: less is more.
Describe your changes. You can be more detailed and descriptive here. If it is a code change, Be sure to answer:
Summary
High level summary of changes. Try to keep this as short and informative as possible: less is more.
Details
Describe your changes. You can be more detailed and descriptive here.
Usage
How does a user interact with the changed code?
Testing
How do you prove that your code behaves the way you claim?
Tests for these changes can be run via:
(NOTE: also delete this checklist as you fill-out this PR template)
Most of the changes to files with extensions
*.py
,*.yaml
,*.yml
,Dockerfile*
orrequirements.txt
DO REQUIRE bothpytest-
andjet-
CI stages.SKIP_CI
label to your PR?PYTEST_NOT_REQUIRED
label to your PR?JET_NOT_REQUIRED
label to your PR?