Searched refs:STEREOCHEMISTRY (Results 1 – 13 of 13) sorted by relevance
/dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/main/java/org/openscience/cdk/isomorphism/matchers/ |
H A D | Expr.java | 352 case STEREOCHEMISTRY: in matches() 367 (left.type == STEREOCHEMISTRY || in matches() 368 left.type == OR && left.left.type == STEREOCHEMISTRY)); in matches() 408 case STEREOCHEMISTRY: in matches() 418 (left.type == STEREOCHEMISTRY || in matches() 419 left.type == OR && left.left.type == STEREOCHEMISTRY)); in matches() 909 STEREOCHEMISTRY, enumConstant
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H A D | QueryAtomContainerCreator.java | 64 Expr.Type.STEREOCHEMISTRY); in createBasicQueryContainer()
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H A D | QueryAtomContainer.java | 1798 optset.contains(STEREOCHEMISTRY)) { 1799 expr.and(new Expr(STEREOCHEMISTRY, se.getConfigOrder())); 1844 optset.contains(STEREOCHEMISTRY)) { 1845 expr.and(new Expr(STEREOCHEMISTRY, se.getConfigOrder()));
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/dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/main/java/org/openscience/cdk/smarts/ |
H A D | Smarts.java | 1623 case STEREOCHEMISTRY: 1677 case STEREOCHEMISTRY: 1696 case STEREOCHEMISTRY: 1698 return new Expr(STEREOCHEMISTRY, 0); 1798 expr = strip(expr, Expr.Type.STEREOCHEMISTRY); 2068 return expr.left().type() != STEREOCHEMISTRY || 2172 case STEREOCHEMISTRY: 2852 if (expr.left().type() == STEREOCHEMISTRY && 2853 expr.right().type() == STEREOCHEMISTRY && 2878 case STEREOCHEMISTRY: [all …]
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/dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/test/java/org/openscience/cdk/isomorphism/ |
H A D | ExprTest.java | 82 import static org.openscience.cdk.isomorphism.matchers.Expr.Type.STEREOCHEMISTRY; 170 Expr expr = new Expr(NOT, new Expr(STEREOCHEMISTRY, 1), null); in testNotStereo() 179 … Expr expr = new Expr(NOT, new Expr(STEREOCHEMISTRY, 1).or(new Expr(STEREOCHEMISTRY, 0)), null); in testNotStereo3() 195 Expr expr = new Expr(STEREOCHEMISTRY, 1); in testStereoT() 202 Expr expr = new Expr(STEREOCHEMISTRY, 1); in testStereoF() 1208 Expr expr = new Expr(NOT, new Expr(STEREOCHEMISTRY, 1), null); in testBondNotStereo() 1217 … Expr expr = new Expr(NOT, new Expr(STEREOCHEMISTRY, 1).or(new Expr(STEREOCHEMISTRY, 0)), null); in testBondNotStereo3() 1233 Expr expr = new Expr(STEREOCHEMISTRY, 1); in testBondStereoT() 1240 Expr expr = new Expr(STEREOCHEMISTRY, 1); in testBondStereoF()
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/dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/main/java/org/openscience/cdk/isomorphism/ |
H A D | DfPattern.java | 182 STEREOCHEMISTRY)); in findSubstructure()
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/dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/test/java/org/openscience/cdk/smarts/ |
H A D | SmartsExprReadTest.java | 678 Expr expected = expr(STEREOCHEMISTRY, IStereoElement.LEFT); in atomStereoLeft() 685 Expr expected = expr(STEREOCHEMISTRY, IStereoElement.RIGHT); in atomStereoRight() 692 Expr expected = or(expr(STEREOCHEMISTRY, IStereoElement.LEFT), in atomStereoLeftOrUnspec() 693 expr(STEREOCHEMISTRY, 0)); in atomStereoLeftOrUnspec() 701 .and(new Expr(STEREOCHEMISTRY, 1)) in atomStereoSimpleLeft()
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/dports/biology/emboss/EMBOSS-6.6.0/test/data/structure/pdb/ |
H A D | 1fx2.ent | 254 REMARK 500 GEOMETRY AND STEREOCHEMISTRY 264 REMARK 500 GEOMETRY AND STEREOCHEMISTRY 284 REMARK 500 GEOMETRY AND STEREOCHEMISTRY 303 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
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H A D | 1cs4.ent | 420 REMARK 500 GEOMETRY AND STEREOCHEMISTRY 439 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
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/dports/biology/molden/molden5.8/test/ |
H A D | pdb.test | 51 REMARK 4 * 2. STEREOCHEMISTRY *
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/dports/biology/emboss/EMBOSS-6.6.0/test/data/structure/ |
H A D | 2hhb.ent | 17 REMARK 1 TITL STEREOCHEMISTRY OF IRON IN DEOXYHAEMOGLOBIN 2HHB 18
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/tests/complete-test/ |
H A D | test-output-1AFS-misc-correct.pqr | 447 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
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/dports/science/jmol/jmol-14.32.7/src/org/jmol/viewer/ |
H A D | Jmol.properties | 14978 new feature: compare("XXX","XXXX","ISOMER") comparison now includes "AMBIGUOUS STEREOCHEMISTRY!"
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