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Searched refs:ISOTOPE (Results 1 – 25 of 124) sorted by relevance

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/dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/test/java/org/openscience/cdk/smarts/
H A DMolToQueryTest.java99 Expr.Type.ISOTOPE, in complexDocExample()
108 Expr.Type.ISOTOPE, in complexDocExample()
H A DSmartsExprReadTest.java198 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()
H A DSmartsExprWriteTest.java49 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()
/dports/science/openbabel/openbabel-3.1.1/data/
H A Dgenheaders.sh7 ./bin2hex.pl isotope-small.txt IsotopeData ISOTOPE >isotope.h
/dports/biology/mopac/mopac7-1.15/tests/
H A Dforce.dat33 FORCE ISOTOPE thermo(298,298) rot=5
/dports/science/cdk/cdk-cdk-2.3/storage/iordf/src/main/java/org/openscience/cdk/libio/jena/
H A DCDK.java56 public static final Resource ISOTOPE = resource("Isotope"); field in CDK
/dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/main/java/org/openscience/cdk/isomorphism/matchers/
H A DExpr.java295 case ISOTOPE: in matches()
871 ISOTOPE, enumConstant
H A DQueryAtomContainer.java1733 if (optset.contains(ISOTOPE) && atom.getMassNumber() != null)
1734 expr.and(new Expr(ISOTOPE, atom.getMassNumber()));
/dports/science/py-pyteomics/pyteomics-4.5/pyteomics/
H A Dproforma.py1361 ISOTOPE = ParserStateEnum.stable_isotope variable
1534 state = ISOTOPE
1538 elif state == ISOTOPE:
1694 if state in (ISOTOPE, TAG, TAG_AFTER, TAG_BEFORE, LABILE, ):
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/2/
H A Delement.table362 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…
/dports/graphics/grads/grads-1.9b4/data/tables/
H A DB2M-000-002-B543 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
H A DB2M-000-000-B539 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
/dports/misc/libemos/libemos-4.5.9-Source/bufrtables/
H A DB_7854bdfd1d0b55c438ec71990fbea158.distinct510 …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 …
H A DB_172495a28a33e613f0ab1cae797bdb8a.distinct794 …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 …
H A DB_231e51c17166b5610d7f6d4addd0d725.distinct1014 …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 …
H A DB_4d8f5b64dcd1eadaf2e35f0be2c03e9b.distinct386 …024005 ISOTOPE MASS NUMERIC …
/dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/test/java/org/openscience/cdk/isomorphism/
H A DExprTest.java65 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()
/dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/main/java/org/openscience/cdk/smarts/
H A DSmarts.java255 new Expr(Expr.Type.ISOTOPE, isotope), in parseExplicitHydrogen()
1226 expr = new Expr(Expr.Type.ISOTOPE, num);
2713 case ISOTOPE:
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.5/dvb_gopt/
H A Ddefine.output236 iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION
307 iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_adc2_TD/
H A Ddefine.out215 iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION
282 iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/3/wmo/6/
H A Delement.table604 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…
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/6/
H A Delement.table604 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…
/dports/misc/libemos/libemos-4.5.9-Source/crextables/
H A DB000203990 …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 …
H A DB0002071000 …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 …
H A DB000101990 …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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