openchemlib 8.12.0 → 8.13.0

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Files changed (6) hide show
  1. package/dist/openchemlib-core.js +144 -144
  2. package/dist/openchemlib-full.js +156 -156
  3. package/dist/openchemlib-full.pretty.js +65 -37
  4. package/dist/openchemlib-minimal.js +109 -110
  5. package/package.json +1 -1
  6. package/types.d.ts +23 -0
package/dist/openchemlib-full.pretty.js CHANGED
@@ -1,7 +1,7 @@
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1
  /**
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  * openchemlib - Manipulate molecules
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- * @version v8.12.0
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- * @date 2024-05-27T13:23:40.956Z
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+ * @version v8.13.0
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+ * @date 2024-05-28T09:16:08.892Z
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  * @link https://github.com/cheminfo/openchemlib-js
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  * @license BSD-3-Clause
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  */
@@ -51493,6 +51493,10 @@ _.getBondQueryFeatures = function getBondQueryFeatures_0(bnd){
51493
51493
  return this.oclMolecule.getBondQueryFeatures_0(bnd);
51494
51494
  }
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51495
  ;
51496
+ _.getBondQueryFeaturesObject = function getBondQueryFeaturesObject(atom){
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+ return cargm.getBondQueryFeatures_1(this.oclMolecule, atom);
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+ }
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+ ;
51496
51500
  _.getBondRingSize = function getBondRingSize_1(bond){
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51501
  return this.oclMolecule.getBondRingSize_0(bond);
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  }
@@ -53171,40 +53175,63 @@ cargm.$clinit_MoleculeQueryFeatures = function $clinit_MoleculeQueryFeatures(){
53171
53175
  ;
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  cargm.getAtomQueryFeatures_0 = function getAtomQueryFeatures_0(oclMolecule, atom){
53173
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  cargm.$clinit_MoleculeQueryFeatures();
53174
- var moleculeQueryFeatures;
53175
- moleculeQueryFeatures = cargm.create_0();
53176
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'aromatic', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 2), 0));
53177
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'notAromatic', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 4), 0));
53178
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'notChain', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 8), 0));
53179
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not2RingBonds', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 16), 0));
53180
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not3RingBonds', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 32), 0));
53181
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not4RingBonds', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 64), 0));
53182
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'noMoreNeighbours', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 2048), 0));
53183
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'moreNeighbours', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 4096), 0));
53184
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'matchStereo', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 8192), 0));
53185
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not0PiElectrons', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 16384), 0));
53186
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not1PiElectrons', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 32768), 0));
53187
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not2PiElectrons', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 65536), 0));
53188
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not0Hydrogen', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 128), 0));
53189
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not1Hydrogen', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 256), 0));
53190
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not2Hydrogen', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 512), 0));
53191
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not3Hydrogen', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 1024), 0));
53192
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not0Neighbours', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 131072), 0));
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- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not1Neighbours', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 131072), 0));
53194
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not2Neighbours', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 524288), 0));
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- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not3Neighbours', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 1048576), 0));
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- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'not4Neighbours', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 2097152), 0));
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- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'notChargeNeg', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 33554432), 0));
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- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'notCharge0', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 67108864), 0));
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- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'noChargePos', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 134217728), 0));
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- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'ringSize0', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 4294967296), 0));
53201
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'ringSize3', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 8589934592), 0));
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- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'ringSize4', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 17179869184), 0));
53203
- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'ringSize5', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 34359738368), 0));
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- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'ringSize6', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 68719476736), 0));
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- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'ringSize7', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 137438953472), 0));
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- cargm.$setPropertyBoolean(moleculeQueryFeatures, 'ringSizeLarge', gt(and_0(oclMolecule.getAtomQueryFeatures(atom), 274877906944), 0));
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- return moleculeQueryFeatures;
53178
+ var atomQueryFeatures, toReturn;
53179
+ toReturn = cargm.create_0();
53180
+ atomQueryFeatures = oclMolecule.getAtomQueryFeatures(atom);
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+ cargm.$setPropertyBoolean(toReturn, 'aromatic', gt(and_0(atomQueryFeatures, 2), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'notAromatic', gt(and_0(atomQueryFeatures, 4), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'notChain', gt(and_0(atomQueryFeatures, 8), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'not2RingBonds', gt(and_0(atomQueryFeatures, 16), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'not3RingBonds', gt(and_0(atomQueryFeatures, 32), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'not4RingBonds', gt(and_0(atomQueryFeatures, 64), 0));
53187
+ cargm.$setPropertyBoolean(toReturn, 'noMoreNeighbours', gt(and_0(atomQueryFeatures, 2048), 0));
53188
+ cargm.$setPropertyBoolean(toReturn, 'moreNeighbours', gt(and_0(atomQueryFeatures, 4096), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'matchStereo', gt(and_0(atomQueryFeatures, 8192), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'not0PiElectrons', gt(and_0(atomQueryFeatures, 16384), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'not1PiElectrons', gt(and_0(atomQueryFeatures, 32768), 0));
53192
+ cargm.$setPropertyBoolean(toReturn, 'not2PiElectrons', gt(and_0(atomQueryFeatures, 65536), 0));
53193
+ cargm.$setPropertyBoolean(toReturn, 'not0Hydrogen', gt(and_0(atomQueryFeatures, 128), 0));
53194
+ cargm.$setPropertyBoolean(toReturn, 'not1Hydrogen', gt(and_0(atomQueryFeatures, 256), 0));
53195
+ cargm.$setPropertyBoolean(toReturn, 'not2Hydrogen', gt(and_0(atomQueryFeatures, 512), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'not3Hydrogen', gt(and_0(atomQueryFeatures, 1024), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'not0Neighbours', gt(and_0(atomQueryFeatures, 131072), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'not1Neighbours', gt(and_0(atomQueryFeatures, 131072), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'not2Neighbours', gt(and_0(atomQueryFeatures, 524288), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'not3Neighbours', gt(and_0(atomQueryFeatures, 1048576), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'not4Neighbours', gt(and_0(atomQueryFeatures, 2097152), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'notChargeNeg', gt(and_0(atomQueryFeatures, 33554432), 0));
53203
+ cargm.$setPropertyBoolean(toReturn, 'notCharge0', gt(and_0(atomQueryFeatures, 67108864), 0));
53204
+ cargm.$setPropertyBoolean(toReturn, 'noChargePos', gt(and_0(atomQueryFeatures, 134217728), 0));
53205
+ cargm.$setPropertyBoolean(toReturn, 'ringSize0', gt(and_0(atomQueryFeatures, 4294967296), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'ringSize3', gt(and_0(atomQueryFeatures, 8589934592), 0));
53207
+ cargm.$setPropertyBoolean(toReturn, 'ringSize4', gt(and_0(atomQueryFeatures, 17179869184), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'ringSize5', gt(and_0(atomQueryFeatures, 34359738368), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'ringSize6', gt(and_0(atomQueryFeatures, 68719476736), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'ringSize7', gt(and_0(atomQueryFeatures, 137438953472), 0));
53211
+ cargm.$setPropertyBoolean(toReturn, 'ringSizeLarge', gt(and_0(atomQueryFeatures, 274877906944), 0));
53212
+ return toReturn;
53213
+ }
53214
+ ;
53215
+ cargm.getBondQueryFeatures_1 = function getBondQueryFeatures_1(oclMolecule, bond){
53216
+ cargm.$clinit_MoleculeQueryFeatures();
53217
+ var bondQueryFeatures, toReturn;
53218
+ toReturn = cargm.create_0();
53219
+ bondQueryFeatures = fromInt_0(oclMolecule.getBondQueryFeatures_0(bond));
53220
+ cargm.$setPropertyBoolean(toReturn, 'single', gt(and_0(bondQueryFeatures, 1), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'double', gt(and_0(bondQueryFeatures, 2), 0));
53222
+ cargm.$setPropertyBoolean(toReturn, 'triple', gt(and_0(bondQueryFeatures, 4), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'delocalized', gt(and_0(bondQueryFeatures, 8), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'metalLigand', gt(and_0(bondQueryFeatures, 16), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'quadruple', gt(and_0(bondQueryFeatures, 32), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'quintuple', gt(and_0(bondQueryFeatures, 64), 0));
53227
+ cargm.$setPropertyBoolean(toReturn, 'notRing', gt(and_0(bondQueryFeatures, 128), 0));
53228
+ cargm.$setPropertyBoolean(toReturn, 'ring', gt(and_0(bondQueryFeatures, 256), 0));
53229
+ cargm.$setPropertyBoolean(toReturn, 'aromatic', gt(and_0(bondQueryFeatures, 2097152), 0));
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+ cargm.$setPropertyBoolean(toReturn, 'nonAromatic', gt(and_0(bondQueryFeatures, 4194304), 0));
53231
+ cargm.$setPropertyInt(toReturn, 'ringSize', toInt_0(and_0(bondQueryFeatures, 917504)) >> 17);
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+ cargm.$setPropertyInt(toReturn, 'brigdeMin', toInt_0(and_0(bondQueryFeatures, 7680)) >> 9);
53233
+ cargm.$setPropertyInt(toReturn, 'brigdeSpan', toInt_0(and_0(bondQueryFeatures, 122880)) >> 13);
53234
+ return toReturn;
53208
53235
  }
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  ;
53210
53237
  defineClass(966, 1, {1:1});
@@ -53220,6 +53247,7 @@ cargm.$setPropertyBoolean = function $setPropertyBoolean(this$static, key, value
53220
53247
  }
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  ;
53222
53249
  cargm.$setPropertyInt = function $setPropertyInt(this$static, key, value_0){
53250
+ cargm.$clinit_PlainJSObject();
53223
53251
  this$static[key] = value_0;
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53252
  }
53225
53253
  ;
@@ -90583,7 +90611,7 @@ $gwt && $gwt.permProps && __gwtModuleFunction.__moduleStartupDone($gwt.permProps
90583
90611
 
90584
90612
  var toReturn = $wnd["OCL"];
90585
90613
 
90586
- toReturn.version = '8.12.0';
90614
+ toReturn.version = '8.13.0';
90587
90615
 
90588
90616
  return toReturn;
90589
90617
  }