rdkit

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Files

Greg Landrum a5bcf726e1 allow custom shape points (#8799 )

* support providing custom features

* expose that to python

* switch to tuples (on get) and objects (on set) for attributes

* allow aligning mols directly with ShapeInputOptions

* changes for review

* add warning

2025-09-23 18:56:03 +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

allow custom shape points (#8799 )

2025-09-23 18:56:03 +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

Provide an RDKit wrapper around pubchem-align3d (#7798 )

2024-09-14 06:08:24 +02:00

test.cpp

allow custom shape points (#8799 )

2025-09-23 18:56:03 +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/