icn3d 3.38.0 → 3.38.1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/icn3d.js +9 -1
- package/icn3d.min.js +2 -2
- package/icn3d.module.js +9 -1
- package/package.json +1 -1
package/icn3d.js
CHANGED
|
@@ -36947,6 +36947,10 @@ class Contact {
|
|
|
36947
36947
|
for(let i in atomlistTarget) {
|
|
36948
36948
|
//var oriAtom = atomlistTarget[i];
|
|
36949
36949
|
let oriAtom = ic.atoms[i];
|
|
36950
|
+
|
|
36951
|
+
// skip hydrogen atoms
|
|
36952
|
+
if(bInteraction && oriAtom.elem == 'H') continue;
|
|
36953
|
+
|
|
36950
36954
|
let r1 = me.parasCls.vdwRadii[oriAtom.elem.toUpperCase()];
|
|
36951
36955
|
let chainid1 = oriAtom.structure + '_' + oriAtom.chain;
|
|
36952
36956
|
|
|
@@ -36973,6 +36977,10 @@ class Contact {
|
|
|
36973
36977
|
|
|
36974
36978
|
for (let j in neighbors) {
|
|
36975
36979
|
let atom = neighbors[j];
|
|
36980
|
+
|
|
36981
|
+
// skip hydrogen atoms
|
|
36982
|
+
if(bInteraction && atom.elem == 'H') continue;
|
|
36983
|
+
|
|
36976
36984
|
let r2 = me.parasCls.vdwRadii[atom.elem.toUpperCase()];
|
|
36977
36985
|
let chainid2 = atom.structure + '_' + atom.chain;
|
|
36978
36986
|
|
|
@@ -82428,7 +82436,7 @@ iCn3D.prototype.resetConfig = function () { let ic = this, me = ic.icn3dui;
|
|
|
82428
82436
|
this.opts['nucleotides'] = 'o3 trace';
|
|
82429
82437
|
}
|
|
82430
82438
|
|
|
82431
|
-
if(me.cfg.cid !== undefined) {
|
|
82439
|
+
if(me.cfg.cid !== undefined || me.cfg.smiles !== undefined) {
|
|
82432
82440
|
this.opts['color'] = 'atom';
|
|
82433
82441
|
|
|
82434
82442
|
this.opts['pk'] = 'atom';
|