David Sehnal 6e4065f779 Interactions extension (#1463) ...

* move schema based element addressing from MVS to the core library

* proof of concept

* tweak

* initial visual

* tweak

* tweak structureElementLocationToSchemaItem

* show receptor residues as ball and stick

* wip data model

* custom interactions support

* add example

* wip visuals

* covalent links

* tweak

* fix bug

* cache unit features

* Add structureRef to Molecule.Structure.Selections

* optimize compute

* support multi-structure selections

* analyzeTrajectory support

* readme

* tweak

* headers

* docs

* Optimize StructureElementSchema & remove fromLoci conversion (not production ready for now, will be separate PR)

* move schema code to `StructureElement.Schema` and add fromExpression/Query/Schame functions to Loci and Bundle

* improve selection docs

* adjust covalent bond data model

* tweak fromExpression

* fix type

* remove hydrogen reference

* Fix MVS.rowsToExpression

2025-03-17 09:25:18 +01:00

..

ligands_1.sdf

Interactions extension (#1463)

2025-03-17 09:25:18 +01:00

receptor_1.pdb

Interactions extension (#1463)

2025-03-17 09:25:18 +01:00