* Add MolTransforms library.
* Transform to inertial frame of reference before overlay.
* Vital fix of typo in comment.
* Tidy up debugging cruft.
* Comment in CMakeLists.txt.
* Fix python wrappers.
* Extra tidy.
* Response to review.
* Tidy includes.
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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
* 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>
* 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
* 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>
* initial support for pubchem-align3d
* works, passes the tests
* bump commit we are using
* update readme
* disable pubchem shape for limited depedencies build
* comment from review
* get windows dll builds working
* stupid oversight
* changes in response to review
get rid of the "using namespace std"
test that the alignment is re-entrant
