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Shape overlay initial start aligned to principal axes (#8999)

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* Add MolTransforms library.

* Transform to inertial frame of reference before overlay.

* Vital fix of typo in comment.

* Tidy up debugging cruft.

* Comment in CMakeLists.txt.

* Fix python wrappers.

* Extra tidy.

* Response to review.

* Tidy includes.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
This commit is contained in:
David Cosgrove
2025-12-20 07:35:28 +00:00
committed by Greg Landrum
parent 1c0d063278
commit 4c3a8ccfd0
7 changed files with 237 additions and 105 deletions
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2
Code/Geometry/Transform3D.h
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@@ -85,7 +85,7 @@ class RDKIT_RDGEOMETRYLIB_EXPORT Transform3D
*
* The order is important here, on two transforms t1 and t2
* t3 = t1*t2
* The resulting transform t3 has the folliwng effect
* The resulting transform t3 has the following effect
* t3(point) = t1(t2(point))
*/
RDKIT_RDGEOMETRYLIB_EXPORT RDGeom::Transform3D operator*(