Add python Conformer.SetPositions wrapper

Open bp-kelley opened this issue 1 year ago • 1 comments

This took a bit longer than it should have.

Usage

array = mol.GetConformer(0).GetPositions()
mol.GetConformer(0).SetPositions(array)

May 16 '24 19:05 bp-kelley

@greglandrum the failure isn't related to this MR, it's a doc-string mismatch in GetNumAtoms

May 17 '24 11:05 bp-kelley

@greglandrum the failure isn't related to this MR, it's a doc-string mismatch in GetNumAtoms

which is a bit weird because the tests pass on master

May 24 '24 06:05 greglandrum

Yeah, I’m pretty sure a change here caused it, but it sure isn’t obvious

May 24 '24 12:05 bp-kelley

@greglandrum fixed

May 26 '24 23:05 bp-kelley

@bp-kelley there are still some outstanding suggestions here

Jun 23 '24 06:06 greglandrum

@greglandrum I had made the changes but forgot to push! Should be set now.

Jun 23 '24 14:06 bp-kelley