Treat ligands like H2S, NH3 as single-element for coloring purposes

PDBeurope · Oct 17, 2024 · 893ff6c · 893ff6c
1 parent 02dea71
commit 893ff6c
Show file tree

Hide file tree

Showing 2 changed files with 3 additions and 1 deletion.
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -7,6 +7,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [Unreleased]
 
+- Treat ligands like H2S, NH3 as single-element for coloring purposes
+
 ## [2.5.0] - 2024-08-20
 
 - Updated Molstar version to 4.5.0

diff --git a/src/helpers/colors.ts b/src/helpers/colors.ts
@@ -68,7 +68,7 @@ export function assignEntityAndUnitColors(structure: Structure) {
     for (let i = 0; i < entities.data._rowCount; i++) {
         const id = entities.data.id.value(i);
         const typ = entities.data.type.value(i);
-        const elementSymbols = getElementsInChains(structure, entityInfo[id]?.chains ?? []);
+        const elementSymbols = getElementsInChains(structure, entityInfo[id]?.chains ?? []).filter(symbol => symbol !== 'H' && symbol !== 'D' && symbol !== 'T');
         let color: Color | undefined;
         if (typ === 'water') {
             color = waterColor;