rdkit

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Greg Landrum 5aed3d886b Fixes #8096 (#8104 )

* add test

* Fixes #8096

* change in response to review

2024-12-16 16:59:13 +01:00

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CMakeLists.txt

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PubChemShape.cpp

Fixes #8096 (#8104 )

2024-12-16 16:59:13 +01:00

PubChemShape.hpp

2024-11-23 03:58:04 +01:00

README.md

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sdf_align.cpp

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test.cpp

Fixes #8096 (#8104 )

2024-12-16 16:59:13 +01:00

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