rdkit

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David Cosgrove 2de1dabdc1 ShapeInput from subset of atoms in molecule (#8449 )

* Make shape on subset of atoms in molecule.
Optional radius for dummy atoms.

* Re-factor.
Add ShapeInputOptions.

* Python wrapper for options.

* Add non-standard radii option.
Add function to align a shape on a shape.
Add function to align conformer based on shape-shape transformation.

* Python wrappers for AlignShapes and TransformConformer.

* Add the new thing for Python options.

* Add option for excluding atoms from color features.
No partial color features if using atomSubset.

* In AlignShapes, don't change the fit shape (apart from transforming it) in case it will be used again.

* Rename it AlignShape to be consistent with AlignMolecule.

* Response to review.

* Undo clang-format

* Fix botched merge.

* Typo.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>

2025-04-27 06:51:53 +02:00

test_data

Fix probe molecule transformation for ShapeAlign (#8016 )

2024-11-22 09:23:48 -05:00

Wrap

ShapeInput from subset of atoms in molecule (#8449 )

2025-04-27 06:51:53 +02:00

CMakeLists.txt

Fix probe molecule transformation for ShapeAlign (#8016 )

2024-11-22 09:23:48 -05:00

PubChemShape.cpp

ShapeInput from subset of atoms in molecule (#8449 )