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rdkit/External/pubchem_shape
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David Cosgrove 2c3010d5ce Add function to compute shape scores without overlay. (#8950) 
* Add function to compute shape scores without overlay.

* Update docstrings.

* Rename function to ScoreMolecule/ScoreMol.
Add extra functions analogous to the overlay ones.

* Windows export crap.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
2025-11-19 17:02:38 +01:00
..
test_data
Fixes a bug with bad H positions in output conformer (#8731)
2025-08-27 13:28:50 +02:00
Wrap
Add function to compute shape scores without overlay. (#8950)
2025-11-19 17:02:38 +01:00
CMakeLists.txt
patch the pubchem alignment code (#8733)
2025-08-28 09:18:03 +02:00
PubChemShape.cpp
Add function to compute shape scores without overlay. (#8950)
2025-11-19 17:02:38 +01:00
PubChemShape.hpp
Add function to compute shape scores without overlay. (#8950)
2025-11-19 17:02:38 +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
Add function to compute shape scores without overlay. (#8950)
2025-11-19 17:02:38 +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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