Rachael Pirie 2e1d946f6d DCLV updates (#8756) ...

* first pass speed up of DCLV method

* drop to 320 surface points, add polar surface area v1

* suggested changes

* add John's GridKey implementation

* revert standard dots to float array

* pass simple variables by value

* stable pass radii as param

* final DCLV updates

- update max radius
- includeHs flag for polar surface area/volume
- fix silly include ligand mistake in checkExcludeAtoms
- update tests

* add missing break statements

* missing ;

* Greg changes 1

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Greg changes 2

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Greg changes 3

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Greg changes 4

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Greg changes 5

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Greg changes 6

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Greg changes 7

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Greg changes 7

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* missing return false

* Greg changes 8

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* fix incomplete doc string

* fix pytests

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Co-authored-by: greg landrum <greg.landrum@gmail.com>

2025-09-26 16:40:11 +02:00

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