Home
last modified time | relevance | path

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 DExpr.java352 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
H A DQueryAtomContainerCreator.java64 Expr.Type.STEREOCHEMISTRY); in createBasicQueryContainer()
H A DQueryAtomContainer.java1798 optset.contains(STEREOCHEMISTRY)) {
1799 expr.and(new Expr(STEREOCHEMISTRY, se.getConfigOrder()));
1844 optset.contains(STEREOCHEMISTRY)) {
1845 expr.and(new Expr(STEREOCHEMISTRY, se.getConfigOrder()));
/dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/main/java/org/openscience/cdk/smarts/
H A DSmarts.java1623 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 …]
/dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/test/java/org/openscience/cdk/isomorphism/
H A DExprTest.java82 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()
/dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/main/java/org/openscience/cdk/isomorphism/
H A DDfPattern.java182 STEREOCHEMISTRY)); in findSubstructure()
/dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/test/java/org/openscience/cdk/smarts/
H A DSmartsExprReadTest.java678 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()
/dports/biology/emboss/EMBOSS-6.6.0/test/data/structure/pdb/
H A D1fx2.ent254 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
264 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
284 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
303 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
H A D1cs4.ent420 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
439 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
/dports/biology/molden/molden5.8/test/
H A Dpdb.test51 REMARK 4 * 2. STEREOCHEMISTRY *
/dports/biology/emboss/EMBOSS-6.6.0/test/data/structure/
H A D2hhb.ent17 REMARK 1 TITL STEREOCHEMISTRY OF IRON IN DEOXYHAEMOGLOBIN 2HHB 18
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/tests/complete-test/
H A Dtest-output-1AFS-misc-correct.pqr447 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
/dports/science/jmol/jmol-14.32.7/src/org/jmol/viewer/
H A DJmol.properties14978 new feature: compare("XXX","XXXX","ISOMER") comparison now includes "AMBIGUOUS STEREOCHEMISTRY!"