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rdkit/External/pubchem_shape
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David Cosgrove 21b3c4e6f1 Shape overlay initial start aligned to principal axes (#8999) 
* 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.

---------

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
2025-12-20 08:35:28 +01:00
..
test_data
Fixes a bug with bad H positions in output conformer (#8731)
2025-08-27 13:28:50 +02:00
Wrap
Shape overlay initial start aligned to principal axes (#8999)
2025-12-20 08:35:28 +01:00
CMakeLists.txt
Shape overlay initial start aligned to principal axes (#8999)
2025-12-20 08:35:28 +01:00
PubChemShape.cpp
Shape overlay initial start aligned to principal axes (#8999)
2025-12-20 08:35:28 +01:00
PubChemShape.hpp
Shape overlay initial start aligned to principal axes (#8999)
2025-12-20 08:35:28 +01:00
README.md
Provide an RDKit wrapper around pubchem-align3d (#7798)
2024-09-14 06:08:24 +02:00
sdf_align.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
test.cpp
Shape overlay initial start aligned to principal axes (#8999)
2025-12-20 08:35:28 +01:00

README.md

This is a thin RDKit wrapper around pubchem-align3d, a shape-based alignment code written by the PubChem team.

The repo for pubchem-align3d is here: https://github.com/ncbi/pubchem-align3d/

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