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rdkit/External/pubchem_shape
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Ricardo Rodriguez 7b7a8a4e17 Refactor iostreams includes (#8846) 
* refactor iostreams includes

* restore ostream to MonomerInfo.cpp
2025-10-08 16:08:01 +02:00
..
test_data
Fixes a bug with bad H positions in output conformer (#8731)
2025-08-27 13:28:50 +02:00
Wrap
allow custom shape points (#8799)
2025-09-23 18:56:03 +02:00
CMakeLists.txt
patch the pubchem alignment code (#8733)
2025-08-28 09:18:03 +02:00
PubChemShape.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
PubChemShape.hpp
allow custom shape points (#8799)
2025-09-23 18:56:03 +02:00
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
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +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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