/dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/test/java/org/openscience/cdk/smarts/ |
H A D | MolToQueryTest.java | 99 Expr.Type.ISOTOPE, in complexDocExample() 108 Expr.Type.ISOTOPE, in complexDocExample()
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H A D | SmartsExprReadTest.java | 198 Expr expected = and(expr(ISOTOPE, 2), in explicitHydrogen() 218 Expr expected = and(expr(ISOTOPE, 2), in explicitHydrogenWithAtomMap() 238 Expr expected = and(expr(ISOTOPE, 2), in nonExplicitHydrogen() 249 Expr expected = or(expr(ISOTOPE, 2), in nonExplicitHydrogen2() 260 Expr expected = and(expr(ISOTOPE, 2), in nonExplicitHydrogen3()
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H A D | SmartsExprWriteTest.java | 49 import static org.openscience.cdk.isomorphism.matchers.Expr.Type.ISOTOPE; 90 new Expr(ISOTOPE, 2) in useExplAnd2() 137 assertThat(Smarts.generateAtom(expr(ISOTOPE, 13)), is("[13]")); in isotopes()
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/dports/science/openbabel/openbabel-3.1.1/data/ |
H A D | genheaders.sh | 7 ./bin2hex.pl isotope-small.txt IsotopeData ISOTOPE >isotope.h
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/dports/biology/mopac/mopac7-1.15/tests/ |
H A D | force.dat | 33 FORCE ISOTOPE thermo(298,298) rot=5
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/dports/science/cdk/cdk-cdk-2.3/storage/iordf/src/main/java/org/openscience/cdk/libio/jena/ |
H A D | CDK.java | 56 public static final Resource ISOTOPE = resource("Isotope"); field in CDK
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/dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/main/java/org/openscience/cdk/isomorphism/matchers/ |
H A D | Expr.java | 295 case ISOTOPE: in matches() 871 ISOTOPE, enumConstant
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H A D | QueryAtomContainer.java | 1733 if (optset.contains(ISOTOPE) && atom.getMassNumber() != null) 1734 expr.and(new Expr(ISOTOPE, atom.getMassNumber()));
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/dports/science/py-pyteomics/pyteomics-4.5/pyteomics/ |
H A D | proforma.py | 1361 ISOTOPE = ParserStateEnum.stable_isotope variable 1534 state = ISOTOPE 1538 elif state == ISOTOPE: 1694 if state in (ISOTOPE, TAG, TAG_AFTER, TAG_BEFORE, LABILE, ):
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/2/ |
H A D | element.table | 362 024005|isotopeMass|long|ISOTOPE MASS|Numeric|0|0|9|NA|0|0 366 …onOfNamedIsotopeTypeIncludingGrossBeta|double|AIR CONCENTRATION(OF NAMED ISOTOPE TYPE INCLUDING GR… 367 …ationOfNamedIsotopeType|double|CONCENTRATION IN PRECIPITATION ( OF NAMED ISOTOPE TYPE)|Bq/l|2|0|32…
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/dports/graphics/grads/grads-1.9b4/data/tables/ |
H A D | B2M-000-002-B | 543 0; 24; 5; 0; 0; 9; NUMERIC; ISOTOPE MASS 547 0; 24; 21; 2; 0; 32; BQ/METER**3; AIR CONC.(NAMED ISOTOPE INC GROSS 548 0; 24; 22; 2; 0; 32; BQ/L; CONC IN PRECIP(OF NAMED ISOTOPE T
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H A D | B2M-000-000-B | 539 0; 24; 5; 0; 0; 9; NUMERIC; ISOTOPE MASS 543 0; 24; 21; 2; 0; 32; BQ/METER**3; AIR CONC.(NAMED ISOTOPE INC GROSS 544 0; 24; 22; 2; 0; 32; BQ/L; CONC IN PRECIP(OF NAMED ISOTOPE T
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/dports/misc/libemos/libemos-4.5.9-Source/bufrtables/ |
H A D | B_7854bdfd1d0b55c438ec71990fbea158.distinct | 510 …024005 ISOTOPE MASS NUMERIC … 514 …024021 AIR CONCENTRATION(OF NAMED ISOTOPE TYPE INCLUDING GROSS BETA Bq/M**3 … 515 …024022 CONCENTRATION IN PRECIPITATION ( OF NAMED ISOTOPE TYPE) Bq/L …
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H A D | B_172495a28a33e613f0ab1cae797bdb8a.distinct | 794 …024005 ISOTOPE MASS NUMERIC … 798 …024021 AIR CONCENTRATION(OF NAMED ISOTOPE TYPE INCLUDING GROSS BETA Bq/M**3 … 799 …024022 CONCENTRATION IN PRECIPITATION ( OF NAMED ISOTOPE TYPE) Bq/L …
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H A D | B_231e51c17166b5610d7f6d4addd0d725.distinct | 1014 …024005 ISOTOPE MASS NUMERIC … 1018 …024021 AIR CONCENTRATION(OF NAMED ISOTOPE TYPE INCLUDING GROSS BETA Bq/M**3 … 1019 …024022 CONCENTRATION IN PRECIPITATION ( OF NAMED ISOTOPE TYPE) Bq/L …
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H A D | B_4d8f5b64dcd1eadaf2e35f0be2c03e9b.distinct | 386 …024005 ISOTOPE MASS NUMERIC …
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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 | 65 import static org.openscience.cdk.isomorphism.matchers.Expr.Type.ISOTOPE; 647 Expr expr = new Expr(ISOTOPE, 13); in testIsotopeT() 655 Expr expr = new Expr(ISOTOPE, 12); in testIsotopeF()
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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 | 255 new Expr(Expr.Type.ISOTOPE, isotope), in parseExplicitHydrogen() 1226 expr = new Expr(Expr.Type.ISOTOPE, num); 2713 case ISOTOPE:
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.5/dvb_gopt/ |
H A D | define.output | 236 iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION 307 iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_adc2_TD/ |
H A D | define.out | 215 iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION 282 iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/3/wmo/6/ |
H A D | element.table | 604 024005|isotopeMass|long|ISOTOPE MASS|Numeric|0|0|9|NA|0|0 608 …onOfNamedIsotopeTypeIncludingGrossBeta|double|AIR CONCENTRATION(OF NAMED ISOTOPE TYPE INCLUDING GR… 609 …ationOfNamedIsotopeType|double|CONCENTRATION IN PRECIPITATION ( OF NAMED ISOTOPE TYPE)|Bq/l|2|0|32…
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/6/ |
H A D | element.table | 604 024005|isotopeMass|long|ISOTOPE MASS|Numeric|0|0|9|NA|0|0 608 …onOfNamedIsotopeTypeIncludingGrossBeta|double|AIR CONCENTRATION(OF NAMED ISOTOPE TYPE INCLUDING GR… 609 …ationOfNamedIsotopeType|double|CONCENTRATION IN PRECIPITATION ( OF NAMED ISOTOPE TYPE)|Bq/l|2|0|32…
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/dports/misc/libemos/libemos-4.5.9-Source/crextables/ |
H A D | B000203 | 990 …024005 ISOTOPE MASS NUMERIC … 994 …024021 AIR CONCENTRATION (OF NAMED ISOTOPE TYPE INCLUDING GROSS BETA) Bq/M**3 … 995 …024022 CONCENTRATION IN PRECIPITATION (OF NAMES ISOTOPE TYPE) Bq/L …
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H A D | B000207 | 1000 …024005 ISOTOPE MASS NUMERIC … 1004 …024021 AIR CONCENTRATION (OF NAMED ISOTOPE TYPE INCLUDING GROSS BETA) Bq/M**3 … 1005 …024022 CONCENTRATION IN PRECIPITATION (OF NAMES ISOTOPE TYPE) Bq/L …
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H A D | B000101 | 990 …024005 ISOTOPE MASS NUMERIC … 994 …024021 AIR CONCENTRATION (OF NAMED ISOTOPE TYPE INCLUDING GROSS BETA) Bq/M**3 … 995 …024022 CONCENTRATION IN PRECIPITATION (OF NAMES ISOTOPE TYPE) Bq/L …
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