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

..

AvalonTools

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

ChemDraw

Fix potential iterator invalidation (#8944)

2025-11-11 17:03:05 +01:00

CoordGen

Add safeSetattr to more params / options objects (#8842)

2025-10-08 16:15:20 +02:00

Eigen

Set default Eigen3 version to 3.4.0 (#8477)

2025-05-05 09:00:20 +02:00

FreeSASA

Add safeSetattr to more params / options objects (#8842)

2025-10-08 16:15:20 +02:00

GA

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

INCHI-API

RDKit's InChi build tries to guess whether the C compiler provides (#8764)

2025-09-12 17:15:19 +02:00

pubchem_shape

Add function to compute shape scores without overlay. (#8950)

2025-11-19 17:02:38 +01:00

pymol/modules/pymol

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

RingFamilies

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

YAeHMOP

yaehmop version bump (#8952)

2025-11-18 17:02:04 +01:00

CMakeLists.txt

ChemDraw Document and read/write support for the RDKit (#8620)

2025-07-04 06:36:10 +02:00