| /dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/test/java/org/openscience/cdk/smarts/ |
| H A D | MolToQueryTest.java | 101 Expr.Type.FORMAL_CHARGE); in complexDocExample()
109 Expr.Type.FORMAL_CHARGE); in complexDocExample()
|
| H A D | SmartsExprReadTest.java | 199 and(expr(ELEMENT, 1), expr(FORMAL_CHARGE, 1))); in explicitHydrogen()
209 expr(FORMAL_CHARGE, -1)); in explicitHydrogenNeg()
220 expr(FORMAL_CHARGE, 1))); in explicitHydrogenWithAtomMap()
240 expr(FORMAL_CHARGE, +1))); in nonExplicitHydrogen()
251 expr(FORMAL_CHARGE, +1))); in nonExplicitHydrogen2()
262 expr(FORMAL_CHARGE, 1))); in nonExplicitHydrogen3()
590 Expr expected = expr(FORMAL_CHARGE, -1); in formalChargeNeg()
597 Expr expected = expr(FORMAL_CHARGE, -2); in formalChargeNegNeg()
604 Expr expected = expr(FORMAL_CHARGE, +1); in formalChargePos()
611 Expr expected = expr(FORMAL_CHARGE, +2); in formalChargePosPos()
|
| H A D | SmartsExprWriteTest.java | 45 import static org.openscience.cdk.isomorphism.matchers.Expr.Type.FORMAL_CHARGE;
143 assertThat(Smarts.generateAtom(expr(FORMAL_CHARGE, -2)), is("[-2]")); in formalCharges()
144 assertThat(Smarts.generateAtom(expr(FORMAL_CHARGE, -1)), is("[-]")); in formalCharges()
145 assertThat(Smarts.generateAtom(expr(FORMAL_CHARGE, 0)), is("[+0]")); in formalCharges()
146 assertThat(Smarts.generateAtom(expr(FORMAL_CHARGE, 1)), is("[+]")); in formalCharges()
147 assertThat(Smarts.generateAtom(expr(FORMAL_CHARGE, 2)), is("[+2]")); in formalCharges()
|
| /dports/science/cdk/cdk-cdk-2.3/tool/hash/src/test/java/org/openscience/cdk/hash/ |
| H A D | BasicAtomEncoderTest.java | 102 AtomEncoder encoder = BasicAtomEncoder.FORMAL_CHARGE; in testFormalNumber()
115 AtomEncoder encoder = BasicAtomEncoder.FORMAL_CHARGE; in testFormalNumber_Null()
|
| H A D | HashGeneratorMakerTest.java | 44 import static org.openscience.cdk.hash.BasicAtomEncoder.FORMAL_CHARGE;
76 Assert.assertThat(encoders.get(0), is((AtomEncoder) FORMAL_CHARGE)); in testCharged()
|
| /dports/science/cdk/cdk-cdk-2.3/tool/hash/src/main/java/org/openscience/cdk/hash/ |
| H A D | BasicAtomEncoder.java | 87 FORMAL_CHARGE { enumConstant
|
| H A D | HashGeneratorMaker.java | 141 encoderSet.add(BasicAtomEncoder.FORMAL_CHARGE); in charged()
|
| /dports/science/jmol/jmol-14.32.7/src/org/jmol/c/ |
| H A D | PAL.java | 37 FORMAL_CHARGE("formalcharge",PAL.PALETTE_FORMAL_CHARGE), enumConstant
|
| /dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/main/java/org/openscience/cdk/isomorphism/matchers/ |
| H A D | QueryAtomContainerCreator.java | 102 Expr.Type.FORMAL_CHARGE, in createSymbolAndChargeQueryContainer()
|
| H A D | Expr.java | 297 case FORMAL_CHARGE: in matches()
874 FORMAL_CHARGE, enumConstant
|
| H A D | QueryAtomContainer.java | 1792 if (optset.contains(FORMAL_CHARGE) && atom.getFormalCharge() != null)
1793 expr.and(new Expr(FORMAL_CHARGE, atom.getFormalCharge()));
|
| /dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/main/java/org/openscience/cdk/smarts/ |
| H A D | Smarts.java | 267 hExpr.and(new Expr(Expr.Type.FORMAL_CHARGE, +num)); in parseExplicitHydrogen()
278 hExpr.and(new Expr(FORMAL_CHARGE, -num)); in parseExplicitHydrogen()
1237 expr = new Expr(Expr.Type.FORMAL_CHARGE, -num);
1248 expr = new Expr(Expr.Type.FORMAL_CHARGE, +num);
2686 case FORMAL_CHARGE:
|
| /dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/test/java/org/openscience/cdk/isomorphism/ |
| H A D | ExprTest.java | 56 import static org.openscience.cdk.isomorphism.matchers.Expr.Type.FORMAL_CHARGE;
663 Expr expr = new Expr(FORMAL_CHARGE, -1); in testFormalChargeT()
671 Expr expr = new Expr(FORMAL_CHARGE, -1); in testFormalChargeF()
|