Package org.rcsb.cif.schema.core

Class Chemical

java.lang.Object
org.rcsb.cif.schema.DelegatingCategory.DelegatingCifCoreCategory
org.rcsb.cif.schema.core.Chemical
All Implemented Interfaces:
Category
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class Chemical
extends DelegatingCategory.DelegatingCifCoreCategory
The CATEGORY of data items which describe the composition and chemical properties of the compound under study. The formula data items must be consistent with the density, unit-cell and Z values.

  • Constructor Details

  • Method Details

    • getAbsoluteConfiguration

      public StrColumn getAbsoluteConfiguration()
      Necessary conditions for this assignment are given by Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021)
      Returns:
      StrColumn

    • getCompoundSource

      public StrColumn getCompoundSource()
      Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product.
      Returns:
      StrColumn

    • getEnantioexcessBulk

      public FloatColumn getEnantioexcessBulk()
      The enantioexcess of the bulk material from which the crystals were grown. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the compound is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). The composition of the crystal and bulk must be the same. Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. http://www.chem.qmul.ac.uk/iupac/stereo/index.html
      Returns:
      FloatColumn

    • getEnantioexcessBulkTechnique

      public StrColumn getEnantioexcessBulkTechnique()
      Technique used to determine the enantioexcess of the bulk compound.
      Returns:
      StrColumn

    • getEnantioexcessCrystal

      public FloatColumn getEnantioexcessCrystal()
      The enantioexcess of the crystal used for the diffraction study. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the crystal is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations (Moss et al., 1996). Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. Pure Appl. Chem., 68, 2193-2222. http://www.chem.qmul.ac.uk/iupac/stereo/index.html
      Returns:
      FloatColumn

    • getEnantioexcessCrystalTechnique

      public StrColumn getEnantioexcessCrystalTechnique()
      Technique used to determine the enantioexcess of the crystal.
      Returns:
      StrColumn

    • getIdentifierInchi

      public StrColumn getIdentifierInchi()
      The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14. http://www.iupac.org/inchi/
      Returns:
      StrColumn

    • getIdentifierInchiKey

      public StrColumn getIdentifierInchiKey()
      The InChIKey is a compact hashed version of the full InChI (IUPAC International Chemical Identifier), designed to allow for easy web searches of chemical compounds. See http://www.iupac.org/inchi/
      Returns:
      StrColumn

    • getIdentifierInchiVersion

      public StrColumn getIdentifierInchiVersion()
      Version number of the InChI standard to which the associated chemical identifier string applies.
      Returns:
      StrColumn

    • getMeltingPoint

      public FloatColumn getMeltingPoint()
      The temperature at which a crystalline solid changes to a liquid.
      Returns:
      FloatColumn

    • getMeltingPointGt

      public FloatColumn getMeltingPointGt()
      A temperature above which the melting point lies. _chemical.melting_point should be used in preference where possible.
      Returns:
      FloatColumn

    • getMeltingPointLt

      public FloatColumn getMeltingPointLt()
      A temperature below which the melting point lies. _chemical.melting_point should be used in preference where possible.
      Returns:
      FloatColumn

    • getNameCommon

      public StrColumn getNameCommon()
      Trivial name by which the compound is commonly known.
      Returns:
      StrColumn

    • getNameMineral

      public StrColumn getNameMineral()
      Mineral name accepted by the International Mineralogical Association. Use only for natural minerals.
      Returns:
      StrColumn

    • getNameStructureType

      public StrColumn getNameStructureType()
      Commonly used structure-type name. Usually only applied to minerals or inorganic compounds.
      Returns:
      StrColumn

    • getNameSystematic

      public StrColumn getNameSystematic()
      IUPAC or Chemical Abstracts full name of compound.
      Returns:
      StrColumn

    • getOpticalRotation

      public StrColumn getOpticalRotation()
      The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC in g, and SOLV is the chemical formula of the solvent.
      Returns:
      StrColumn

    • getPropertiesBiological

      public StrColumn getPropertiesBiological()
      A description of the biological properties of the material.
      Returns:
      StrColumn

    • getPropertiesPhysical

      public StrColumn getPropertiesPhysical()
      A description of the physical properties of the material.
      Returns:
      StrColumn

    • getTemperatureDecomposition

      public FloatColumn getTemperatureDecomposition()
      The temperature at which a crystalline solid decomposes.
      Returns:
      FloatColumn

    • getTemperatureDecompositionGt

      public FloatColumn getTemperatureDecompositionGt()
      The temperature above which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference.
      Returns:
      FloatColumn

    • getTemperatureDecompositionLt

      public FloatColumn getTemperatureDecompositionLt()
      The temperature below which a crystalline solid decomposes. _chemical.temperature_decomposition should be used in preference.
      Returns:
      FloatColumn

    • getTemperatureSublimation

      public FloatColumn getTemperatureSublimation()
      The temperature at which a crystalline solid sublimates.
      Returns:
      FloatColumn

    • getTemperatureSublimationGt

      public FloatColumn getTemperatureSublimationGt()
      The temperature above which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference.
      Returns:
      FloatColumn

    • getTemperatureSublimationLt

      public FloatColumn getTemperatureSublimationLt()
      The temperature below which a crystalline solid sublimates. _chemical.temperature_sublimation should be used in preference.
      Returns:
      FloatColumn

    • getTemperatureDecompositionEsd

      public FloatColumn getTemperatureDecompositionEsd()
      Standard Uncertainty of the temperature at which a crystalline solid decomposes.
      Returns:
      FloatColumn

    • getTemperatureDecompositionSu

      public FloatColumn getTemperatureDecompositionSu()
      Standard Uncertainty of the temperature at which a crystalline solid decomposes.
      Returns:
      FloatColumn

    • getTemperatureSublimationEsd

      public FloatColumn getTemperatureSublimationEsd()
      Standard Uncertainty of the temperature at which a crystalline solid sublimates.
      Returns:
      FloatColumn

    • getTemperatureSublimationSu

      public FloatColumn getTemperatureSublimationSu()
      Standard Uncertainty of the temperature at which a crystalline solid sublimates.
      Returns:
      FloatColumn