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

Molecule.from_file with RDKit backend doesn't resepect allow_undefined_stereo #417

Closed
j-wags opened this issue Sep 12, 2019 · 0 comments · Fixed by #419
Closed

Molecule.from_file with RDKit backend doesn't resepect allow_undefined_stereo #417

j-wags opened this issue Sep 12, 2019 · 0 comments · Fixed by #419
Labels
bug effort:low priority:medium
Milestone
0.5.1

Comments

@j-wags
Copy link
Member

j-wags commented Sep 12, 2019

Describe the bug
Using the RDKit backend and running Molecule.from_file() on a SMILES file ignores allow_undefined_stereo kwarg.

To Fix
Carry allow_undefined_stereo kwarg through to Molecule.from_rdkit() here.
@j-wags j-wags added this to the 0.5.1 milestone Sep 12, 2019
j-wags added a commit that referenced this issue Sep 12, 2019
@j-wags
Fix #417
b922c0a
@j-wags j-wags mentioned this issue Sep 12, 2019
Merged
14 tasks
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
bug effort:low priority:medium
Projects
None yet
Milestone
0.5.1
Development

Successfully merging a pull request may close this issue.

[WIP] Parameter coverage iPython notebook openforcefield/openff-toolkit
1 participant
@j-wags