-
Notifications
You must be signed in to change notification settings - Fork 845
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
Allow systems like C/C=N/[H] to be stereogenic with the new chirality code #6473
Allow systems like C/C=N/[H] to be stereogenic with the new chirality code #6473
Conversation
… perception This was raised in discussion rdkit#6291 here: rdkit#6291 (comment)
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, but do we need to worry about the failed tests?
Yes, yes we do. I hadn't notice those; thanks for pointing them out. |
@ricrogz : the test failures here are not connected with this PR. These now seem to be popping up on all CI builds and must be due to something having changed with the linux_py311 build env. I will try to track this down separately. |
Sounds good! |
@greglandrum @ricrogz fails to build. Here's a simple reproducible:
The molecule builds as expected with the new stereo perception code after reverting this commit. |
…hirality perception (rdkit#6473)" This reverts commit 8ab356e.
Oh, I see the issue here. I'll post a PR in a sec. |
… perception (#6473) This was raised in discussion #6291 here: #6291 (comment)
The old stereo perception code handled these cases, as does InChI, so we shouldn't reject them.
This was raised in discussion #6291 here:
#6291 (comment)