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rdkit/External/pubchem_shape
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David Cosgrove 4ea67c70a5 Support pickling Shape inputs (#8434) 
* Stash for transfer.

* Basic serialization.

* Serialization of ShapeInput.

* Default c'tor and operator=.

* Response to review.

* Add cmake to macOS CI image.

* Add make, not cmake.

* Conditional serialization test.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
2025-04-14 18:03:50 +02:00
..
test_data
Fix probe molecule transformation for ShapeAlign (#8016)
2024-11-22 09:23:48 -05:00
Wrap
fixing the doc string in the shape alignment code (#8040)
2024-11-26 17:13:46 +01:00
CMakeLists.txt
Fix probe molecule transformation for ShapeAlign (#8016)
2024-11-22 09:23:48 -05:00
PubChemShape.cpp
Fix indexing of heavy atoms in PubChemShape (#8417)
2025-04-08 09:41:46 +02:00
PubChemShape.hpp
Support pickling Shape inputs (#8434)
2025-04-14 18:03:50 +02:00
README.md
Provide an RDKit wrapper around pubchem-align3d (#7798)
2024-09-14 06:08:24 +02:00
sdf_align.cpp
Provide an RDKit wrapper around pubchem-align3d (#7798)
2024-09-14 06:08:24 +02:00
test.cpp
Support pickling Shape inputs (#8434)
2025-04-14 18:03:50 +02:00

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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