Wikidata:WikiProject Chemistry Natural products/nl

Scope en gerelateerde projecten

Scope

Dit WikiProject gaat over type of chemical entity (Q113145171): Wikidata metaclass that covers physical entities of interest in chemistry including molecular entities and pure chemical substances of group of stereoisomers (Q59199015): set of several stereoisomers - dat kan found in taxon (P703): the taxon in which the item can be found taxon (Q16521): group of one or more organism(s), which a taxonomist adjudges to be a unit zijn — evenals gerelateerde informatie, vooral bibliographic reference (Q10358455): minimum data needed to identify the literary source of a piece of information. Dit type of chemical entity (Q113145171): Wikidata metaclass that covers physical entities of interest in chemistry including molecular entities and pure chemical substances wordt vaak natural product (Q901227): chemical compound or substance produced by a living organism, found in nature genoemd.

Gerelateerde WikiProjecten

• WikiProject Taxonomy
• WikiProject Chemistry
• WikiProject Source Metadata

Geschiedenis

Het project is geïnitieerd door Adriano Rutz en Pierre-Marie Allard van de University of Geneva (Q503473): public research university located in Geneva, Switzerland, Jonathan Bisson heeft zich aangesloten.

Het oorspronkelijke doel was het opzetten van een open database waarin natuurlijke producten, chemische structuren, de organismen die deze produceren, en een bijbehorende bibliografische referentie worden samengesteld die deze verbanden documenteren. Hiervoor hebben wij taxonomische, chemische en bibliografische gegevens uit bestaande bronnen samengesteld en gestandaardiseerd.

WikiData met zijn WikiProject Scheikunde (Chemistry), WikiProject Taxonomie (Taxonomy) en WikiProject Source MetaData past bij het doel van deze database om voor iedereen beschikbaar te zijn en gekoppeld te zijn aan andere bronnen.

Publicaties

De gepubliceerde werken met betrekking tot het project zijn hieronder vermeld:

• Adriano Rutz; Maria Sorokina; Jakub Galgonek; et al. (1 March 2021). "The LOTUS Initiative for Open Natural Products Research: Knowledge Management through Wikidata". bioRxiv. bioRxiv 10.1101/2021.02.28.433265. doi:10.1101/2021.02.28.433265. S2CID 235262250 . Wikidata Q105742243.
• Adriano Rutz; Maria Sorokina; Jakub Galgonek; et al. (26 May 2022). "The LOTUS initiative for open knowledge management in natural products research". eLife. 11. doi:10.7554/ELIFE.70780. ISSN 2050-084X. PMC 9135406 . PMID 35616633 . S2CID 249064853 . Wikidata Q112143478.

Participants

Mensen

[+] Add yourself to the list

The participants listed below can be notified using the following template in discussions:
{{Ping project|Chemistry Natural products}}

• Adriano Rutz
  
• GrndStt
  
• Jonathan Bisson
  
• Egon Willighagen
  
• Daniel Mietchen
  
• Rod Page
  
• Ralf Stephan
  
• Peter Murray-Rust
  
• Tiago Lubiana

Bots

• User:NPImporterBot

De bot (gemaakt in Kotlin) is in staat om ons bestand te verwerken en toe te voegen aan de Test Wikidata-instantie:

Enkele voorbeeld gegevensː

[1]: Voorbeeld van een verbinding (compound). Verwant aan een soort (specie) en met een referentie

[2]: Voorbeeld van soorten

Omdat we geen SPARQL-eindpunt hebben voor dit exemplaar van Wikidata, kunnen we niet gemakkelijk controleren of de entiteit al bestaat, maar de bot ondersteunt SPARQL-query's op entiteit uit te voeren en duplicaten te voorkomen.

Het werkt goed, het is redelijk snel ondanks de API beperkingen.

Repositories

De huidige organisatie die de met het project gerelateerde repositories hergroepeert is: https://github.com/lotusnprod

Structuur van de eerste gegevens

We hebben ongeveer 900.000 entries die lijken op die hierboven.

User:SCIdude heeft een test-invoer gemaakt om te laten zien: [3].

Dit laat zien dat de eigenschap ook de omgekeerde verklaring vereist.

Queries

Inhoud

Wat was er al?

Op 15-05-2021, deze query toonde ongeveer 50 natural product of taxon (P1582): links a natural product with its source (animal, plant, fungal, algal, etc.) en 1.200+ found in taxon (P703): the taxon in which the item can be found verklaringen, de laatste meestal menselijke metabolieten (we sluiten ruwe geneesmiddelen, oliën, enz.) uit. Meer dan 100 van alle soorten hadden geen referentie. Het is nu tijd om te laten zien hoeveel gegevens we hebben toegevoegd.

The following query uses these:

• Items: type of chemical entity (Q113145171)   , group of stereoisomers (Q59199015)   

• Properties: instance of (P31)   , natural product of taxon (P1582)   , stated in (P248)   

  SELECT ?item ?itemLabel ?taxonLabel ?artLabel WHERE {
    VALUES ?classes {
      wd:Q113145171 # type of a chemical entity
      wd:Q59199015 # group of stereoisomers
    }
    ?item wdt:P31 ?classes. # instance of
    {
      ?item p:P1582 ?stmt. # natural product of taxon
      ?stmt ps:P1582 ?taxon. # natural product of taxon
      OPTIONAL {
        ?stmt prov:wasDerivedFrom ?ref. 
        ?ref pr:P248 ?art. # stated in
      }
    }
    SERVICE wikibase:label { bd:serviceParam wikibase:language "[AUTO_LANGUAGE],en". }
  }
  LIMIT 10000
  

Try it!

Wat zijn de beschikbare structuur-organisme paren op Wikidata? (voorbeeld beperkt tot 1 miljoen)

Het retourneert nu ca. 700.000 gerefereerde structuur-organismeparen.

The following query uses these:

• Properties: InChIKey (P235)   , found in taxon (P703)   , stated in (P248)   

  #title: Which are the available referenced structure-organism pairs on Wikidata? (limited to 1mio)
  SELECT DISTINCT ?structure ?taxon ?reference WHERE {
    ?structure p:P235 [];
      p:P703 [
        ps:P703 ?taxon;
                (prov:wasDerivedFrom/pr:P248) ?reference;
      ] . hint:Prior hint:rangeSafe true.
  }
  LIMIT 1000000
  

Which are the available referenced structure-organism pairs on Wikidata? (limited to 1mio)

<span id="What_are_the_compounds_found_in_Mouse-ear_cress_Arabidopsis thaliana (Q158695)_or_children_taxa?">

Wat zijn de verbindingen die worden aangetroffen in Arabidopsis thaliana (Q158695) of 'children taxa'?

The following query uses these:

• Items: Arabidopsis thaliana (Q158695)   

• Properties: parent taxon (P171)   , found in taxon (P703)   , InChI (P234)   

  #title: What are the compounds found in Mouse-ear cress Arabidopsis thaliana (Q158695) or children taxa?
  SELECT DISTINCT ?structure ?structureLabel ?structure_inchi WHERE {
    VALUES ?taxon {
      wd:Q158695                          # You can remove the Qxxxxxx and hit Ctrl+space, type the first letters and it should autocomplete
    }
    ?children (wdt:P171*) ?taxon.         # Include children taxa
    ?structure wdt:P703 ?children;        # Get the taxon of the structure
               wdt:P234 ?structure_inchi. # Get the InChI
    SERVICE wikibase:label { bd:serviceParam wikibase:language "en". }
  }
  LIMIT 10000
  

What are the compounds found in Mouse-ear cress Arabidopsis thaliana (Q158695) or children taxa?

<span id="Which_organisms_are_known_to_contain_beta-sitosterol (Q121802)?">

Van welke organismen is bekend dat ze beta-sitosterol (Q121802) bevatten?

The following query uses these:

• Items: beta-sitosterol (Q121802)   

• Properties: found in taxon (P703)   , taxon name (P225)   

  #title: Which organisms are known to contain Beta-Sitosterol (Q121802)?
  SELECT DISTINCT ?taxon ?taxon_name WHERE {
    VALUES ?compound {
      wd:Q121802                       # You can remove the Qxxxxxx and hit Ctrl+space, type the first letters and it should autocomplete
    }
    ?compound wdt:P703 ?taxon.         # Found in taxon
    ?taxon wdt:P225 ?taxon_name.       # Get scientific name of the taxon
  }
  LIMIT 10000
  

Which organisms are known to contain Beta-Sitosterol (Q121802)?

<span id="Which_organisms_are_known_to_contain_stereoisomers_of_beta-sitosterol (Q121802)?">

Van welke organismen is bekend dat ze stereo-isomeren van beta-sitosterol (Q121802) bevatten?

The following query uses these:

• Properties: InChIKey (P235)   , found in taxon (P703)   , taxon name (P225)   

  #title: Which organisms are known to contain stereoisomers of Beta-Sitosterol (Q121802)?
  SELECT ?taxon_name ?compound ?InChIKey WITH {
    SELECT ?queryKey ?srsearch ?filter WHERE {
      VALUES ?queryKey {
        "KZJWDPNRJALLNS-VJSFXXLFSA-N" # beta-sitosterol
      }
      BIND (CONCAT(substr($queryKey,1,14), " haswbstatement:P235") AS ?srsearch)
      BIND (CONCAT("^", substr($queryKey,1,14)) AS ?filter)
    }
  } AS %comps WITH {
    SELECT ?compound ?InChIKey WHERE {
      INCLUDE %comps
              SERVICE wikibase:mwapi {
                bd:serviceParam wikibase:endpoint "www.wikidata.org";
                                wikibase:api "Search";
                                mwapi:srsearch ?srsearch;
                                mwapi:srlimit "max".
                ?compound wikibase:apiOutputItem mwapi:title.
              }
      ?compound wdt:P235 ?InChIKey .
      FILTER (REGEX(STR(?InChIKey), ?filter))
      FILTER (?InChIKey != ?queryKey)
    }
  } AS %compounds
  WHERE {
    INCLUDE %compounds
            ?compound (wdt:P703/wdt:P225) ?taxon_name.
  }
  LIMIT 10000
  

Which organisms are known to contain stereoisomers of Beta-Sitosterol (Q121802)?

Welke verbindingen die overeenkomen met (a) bepaalde molecuulformule(s) worden in welk(e) organisme(n) aangetroffen?

The following query uses these:

• Properties: chemical formula (P274)   , canonical SMILES (P233)   , found in taxon (P703)   , taxon name (P225)   

  #title: Which taxa contain structures corresponding to the following chemical formula?
  SELECT DISTINCT ?structure ?smiles_canonical ?formula ?taxon ?taxon_name WHERE {
    VALUES ?formula {
      "C₉H₁₁Cl₂FN₂O₂S₂" # Use lower case digits ₁₂₃₄₅₆₇₈₉₀
      "C₂₂H₂₂O₉" 
    }
    ?structure wdt:P274 ?formula;
      wdt:P233 ?smiles_canonical;
      wdt:P703 ?taxon.
    ?taxon wdt:P225 ?taxon_name.
  }
  LIMIT 10000
  

Which taxa contain structures corresponding to the following chemical formula?

Welke verbindingen die overeenkomen met een bepaalde massa ± 10ppm worden in welke organismen aangetroffen?

The following query uses these:

• Properties: mass (P2067)   , found in taxon (P703)   , taxon name (P225)   , InChI (P234)   , chemical formula (P274)   

  #title: Which compounds corresponding to a given mass ± 10ppm are found in which organism(s)?
  SELECT DISTINCT ?compound ?mf ?inchi (GROUP_CONCAT(?taxon_name; SEPARATOR = ", ") AS ?organism) WITH {
    SELECT ?compound WHERE {
      VALUES ?query {
        "524.1765"^^xsd:decimal
      }
      VALUES ?ppm {
        "10"^^xsd:decimal
      }
      ?compound wdt:P2067 ?mass.
      FILTER((?mass > (?query - ((?ppm * "0.000001"^^xsd:decimal) * ?query))) && (?mass < (?query + ((?ppm * "0.000001"^^xsd:decimal) * ?query))))
    }
  } AS %compounds WHERE {
    INCLUDE %compounds
    ?compound (wdt:P703/wdt:P225) ?taxon_name;
      wdt:P234 ?inchi;
      wdt:P274 ?mf.
  }
  GROUP BY ?compound ?mf ?inchi
  LIMIT 10000
  

Which compounds corresponding to a given mass ± 10ppm are found in which organism(s)?

Welke pigmenten komen voor in welke taxa, volgens welke referentie?

The following query uses these:

• Items: pigment (Q161179)   

• Properties: instance of (P31)   , subclass of (P279)   , DOI (P356)   , taxon name (P225)   , found in taxon (P703)   , stated in (P248)   

  #title: Which pigments are found in which taxa, according to which reference?
  # special thanks goes to User:Lmichan for updating this information!
  SELECT DISTINCT ?compound ?compoundLabel ?taxon ?taxonname ?DOI 
  WITH {
    SELECT ?compound WHERE {
      ?compound (wdt:P31*/wdt:P279*) wd:Q161179.  # get pigments
    }
  } AS %compounds
  WITH {
    SELECT ?compound ?P703statement WHERE {
      INCLUDE %compounds
              ?compound p:P703 ?P703statement.    # check for "found in taxon" statements
    }
  } AS %P703statement
  WITH {
    SELECT ?compound ?taxon ?DOI WHERE {
      INCLUDE %P703statement
              ?P703statement ps:P703 ?taxon ;     # get the respective taxa
              prov:wasDerivedFrom / pr:P248 [     # get the reference supporting that statement
                wdt:P356 ?DOI                     # get the DOI for the reference
              ] .
    }
  } AS %taxa
  WHERE {
    {
      INCLUDE %taxa
  
              ?taxon wdt:P225 ?taxonname .        # get the taxon name
    }
    ?compound rdfs:label ?compoundLabel .         # get compound labels
    FILTER (LANG(?compoundLabel) = "en") .        # filter for English
  }
  ORDER BY ASC(?compoundLabel)
  LIMIT 10000
  

Which pigments are found in which taxa, according to which reference?

Wat zijn voorbeelden van organismen waarbij verbindingen werden gevonden in een organisme dat hetzelfde oudertaxon deelt, maar niet het organisme zelf?

The following query uses these:

• Properties: InChIKey (P235)   , found in taxon (P703)   , parent taxon (P171)   , taxon name (P225)   

  #title: What are examples of organisms where compounds were found in an organism sharing the same parent taxon, but not the organism itself?
  SELECT DISTINCT ?compound ?compoundLabel ?taxonname_with_compound ?taxonname_without_compound ?parent_taxon WITH{ 
    SELECT DISTINCT ?compound ?taxon_with_compound ?parent_taxon 
    WHERE {
      ?compound wdt:P235 ?inchikey.
      SERVICE bd:sample { ?compound wdt:P703 ?taxon_with_compound. bd:serviceParam bd:sample.limit 1000 }   
      ?taxon_with_compound wdt:P171 ?parent_taxon.
    }
  } AS %taxon_with_compound 
  WITH
  { 
    SELECT DISTINCT ?taxon_without_compound ?parent_taxon ?compound 
    WHERE {
      INCLUDE %taxon_with_compound
      ?taxon_without_compound wdt:P171 ?parent_taxon.
      FILTER (?taxon_with_compound != ?taxon_without_compound)
    }
  } AS %taxon2 
  WHERE {
    INCLUDE %taxon_with_compound
    INCLUDE %taxon2
    FILTER NOT EXISTS {?compound wdt:P703 ?taxon_without_compound.}
    ?taxon_with_compound wdt:P225 ?taxonname_with_compound.
    ?taxon_without_compound wdt:P225 ?taxonname_without_compound.
    ?compound rdfs:label ?compoundLabel.
    FILTER(LANG(?compoundLabel) = "en").
  }
  LIMIT 10000
  

What are examples of organisms where compounds were found in an organism sharing the same parent taxon, but not the organism itself?

<span id="Which_Zephyranthes (Q191364)_spp._lack_compounds_known_from_at_least_two_species_in_the_genus?">

Welke Zephyranthes (Q191364) meer dan 1 onbekende soort binnen een geslacht missen verbindingen die bekend zijn van ten minste twee soorten in het geslacht?

The following query uses these:

• Items: type of chemical entity (Q113145171)   , group of stereoisomers (Q59199015)   

• Properties: found in taxon (P703)   , parent taxon (P171)   , taxon name (P225)   , instance of (P31)   , subclass of (P279)   

  #title: Which Zephyranthes (Q191364) spp. lack compounds known from at least two species in the genus?
  PREFIX target: <http://www.wikidata.org/entity/Q191364> # Zephyranthes
  SELECT DISTINCT ?compound ?compoundLabel ?taxon_with_compound ?another_taxon_with_compound ?taxon_without_compound WITH { 
    SELECT DISTINCT ?compound ?taxon_YES_1 ?taxon_YES_2 
    WHERE {
      ?compound wdt:P703 ?taxon_YES_1 .
      ?compound wdt:P703 ?taxon_YES_2 .
      ?taxon_YES_1 wdt:P171 target: .
      ?taxon_YES_2 wdt:P171 target: .
      FILTER (?taxon_YES_2 != ?taxon_YES_1)
    }
  } AS %taxa_with_compound 
  WITH
  { 
    SELECT DISTINCT ?taxon_NO ?compound 
    WHERE {
      INCLUDE %taxa_with_compound
      ?taxon_NO wdt:P171 target: .
      FILTER (?taxon_YES_1 != ?taxon_NO)
    }
  } AS %taxon_without_compond 
  WHERE {
    INCLUDE %taxa_with_compound
    INCLUDE %taxon_without_compond
    FILTER NOT EXISTS { ?compound wdt:P703 ?taxon_NO .}
    VALUES ?classes {
      wd:Q113145171
      wd:Q59199015
    }
    ?taxon_YES_1 wdt:P225 ?taxon_with_compound .
    ?taxon_YES_2 wdt:P225 ?another_taxon_with_compound .
    ?taxon_NO wdt:P225 ?taxon_without_compound .
    ?compound (wdt:P31*/wdt:P279*) ?classes .
    ?compound rdfs:label ?compoundLabel.
    FILTER(LANG(?compoundLabel) = "en").
  }
  LIMIT 10000
  

Which Zephyranthes (Q191364) spp. lack compounds known from at least two species in the genus?

Hoeveel verbindingen zijn structureel vergelijkbaar met verbindingen die als antibiotica worden bestempeld?

De resultaten zijn gegroepeerd op basis van het oudertaxon van het organisme waarin ze zijn gevonden.

The following query uses these:

• Properties: subclass of (P279)   , subject has role (P2868)   , MeSH descriptor ID (P486)   , canonical SMILES (P233)   , found in taxon (P703)   , parent taxon (P171)   , taxon name (P225)   

  #title: How many compounds are structurally similar to compounds labeled as antibiotics? Results are grouped by the parent taxon of the organism they were found in.
  PREFIX sachem: <http://bioinfo.uochb.cas.cz/rdf/v1.0/sachem#> # prefixes needed for structural similarity search
  PREFIX idsm: <https://idsm.elixir-czech.cz/sparql/endpoint/>
  SELECT ?parent_taxon ?parent_taxon_name (COUNT(DISTINCT ?compound) AS ?count) WHERE {
    SERVICE idsm:wikidata {
      VALUES ?CUTOFF {
        "0.9"^^xsd:double
      }
      SERVICE <https://query.wikidata.org/bigdata/namespace/wdq/sparql> {
        VALUES ?MESH {
          "D000900"
        }
        ?antibiotic ((wdt:P279*)/wdt:P2868/wdt:P486) ?MESH;
          wdt:P233 ?smiles.
      }
      ?compound sachem:similarCompoundSearch _:b40.
      _:b40 sachem:query ?smiles;
        sachem:cutoff ?CUTOFF.
    }
    hint:Prior hint:runFirst "true"^^xsd:boolean.
    ?compound wdt:P703/wdt:P171 ?parent_taxon.
    ?parent_taxon wdt:P225 ?parent_taxon_name.
  }
  GROUP BY ?parent_taxon ?parent_taxon_name
  ORDER BY DESC (?count)
  

How many compounds are structurally similar to compounds labeled as antibiotics? Results are grouped by the parent taxon of the organism they were found in.

Welke organismen bevatten indolische Scaffold-eiwitten?

Tel gebeurtenissen, groepeer en rangschik de resultaten op basis van het bovenliggende taxon.

The following query uses these:

• Properties: parent taxon (P171)   , taxon name (P225)   , found in taxon (P703)   

  #title: Which organisms contain at least 100 indolic scaffolds? Results ordered by parent taxon.
  PREFIX sachem: <http://bioinfo.uochb.cas.cz/rdf/v1.0/sachem#> # prefixes needed for structural similarity search
  PREFIX idsm: <https://idsm.elixir-czech.cz/sparql/endpoint/>
  SELECT ?parent_taxon ?parent_taxon_name (COUNT(DISTINCT ?compound) AS ?count) WHERE {
    SERVICE idsm:wikidata {
      VALUES ?SUBSTRUCTURE {
        "C12=C(C=CC=C2)C=CN1" # indolic scaffold
      }
      ?compound sachem:substructureSearch [
        sachem:query ?SUBSTRUCTURE
      ].
    } hint:Prior hint:runFirst "true"^^xsd:boolean.
    ?compound p:P703 ?statement.
    ?statement ps:P703/wdt:P171 ?parent_taxon.
    ?parent_taxon wdt:P225 ?parent_taxon_name.
  }
  GROUP BY ?parent_taxon ?parent_taxon_name
  HAVING (?count > 100)
  ORDER BY DESC (?count)
  

Which organisms contain at least 100 indolic scaffolds? Results ordered by parent taxon.

<span id="Which_compounds_with_known_bioactivities_were_isolated_from_Actinomycetes (Q62606918),_between_2014_and_2019,_with_related_organisms_and_references?">

Welke verbindingen met bekende bio-activiteiten werden tussen 2014 en 2019 geïsoleerd uit Actinomycetes (Q62606918), met verwante organismen en referenties?

The following query uses these:

• Items: Actinomycetes (Q62606918)   

• Properties: parent taxon (P171)   , taxon name (P225)   , InChI (P234)   , subject has role (P2868)   , MeSH descriptor ID (P486)   , title (P1476)   , publication date (P577)   , found in taxon (P703)   , stated in (P248)   

  #title: Which compounds with known bioactivities were isolated from Actinomycetes (Q62606918), between 2014 and 2019, with related organisms and references?
  SELECT ?organism ?organism_name ?compound ?compound_inchi (GROUP_CONCAT(DISTINCT ?meshLabel; SEPARATOR = "|") AS ?bioactivities) ?isolation_reference ?reference_title WHERE {
    ?organism (wdt:P171*) wd:Q62606918;
      wdt:P225 ?organism_name.
    ?compound wdt:P234 ?compound_inchi;
      p:P703 ?statement;
      (wdt:P2868/wdt:P486) ?meshId.
    ?mesh wdt:P486 ?meshId;
      rdfs:label ?meshLabel.
    FILTER(LANGMATCHES(LANG(?meshLabel), "EN"))
    ?statement ps:P703 ?organism;
      prov:wasDerivedFrom ?ref.
    ?ref pr:P248 ?isolation_reference.
    ?isolation_reference wdt:P1476 ?reference_title;
      wdt:P577 ?reference_date.
    FILTER(((YEAR(?reference_date)) >= 2014 ) && ((YEAR(?reference_date)) <= 2019 ))
  }
  GROUP BY ?organism ?organism_name ?compound ?compound_inchi ?isolation_reference ?reference_title
  LIMIT 100000
  

Which compounds with known bioactivities were isolated from Actinomycetes (Q62606918), between 2014 and 2019, with related organisms and references?

<span id="Which_compounds_labelled_as_terpenoids (Q426694)_were_found_in_Aspergillus (Q335130)_spp.,_between_2010_and_2020,_with_related_references?">

Welke verbindingen met het label terpenoids (Q426694) werden gevonden in Aspergillus (Q335130) meer dan 1 onbekende soort binnen een geslacht, tussen 2010 en 2020, met gerelateerde referenties?

The following query uses these:

• Items: Aspergillus (Q335130)   , terpenoids (Q426694)   

• Properties: InChIKey (P235)   , InChI (P234)   , instance of (P31)   , subclass of (P279)   , parent taxon (P171)   , title (P1476)   , publication date (P577)   , found in taxon (P703)   , stated in (P248)   

  #title: Which compounds labelled as terpenoid (Q426694) were found in Aspergillus (Q335130) spp., between 2010 and 2020, with related references?
  SELECT ?compound ?compound_inchi (GROUP_CONCAT(DISTINCT ?isolation_reference; SEPARATOR = "|") AS ?isolation_references) (GROUP_CONCAT(DISTINCT ?reference_title; SEPARATOR = "|") AS ?references_titles) WHERE {
    VALUES ?taxon {
      wd:Q335130
    }
    VALUES ?chemical_class {
      wd:Q426694
    }
    ?compound wdt:P235 ?compound_id;
      wdt:P234 ?compound_inchi;
      ((wdt:P31|wdt:P279)/(wdt:P279*)) ?compound_class;
      p:P703 ?statement.
    ?statement (ps:P703/(wdt:P171*)) ?taxon;
      (prov:wasDerivedFrom/pr:P248) ?isolation_reference.
    ?isolation_reference wdt:P1476 ?reference_title;
      wdt:P577 ?reference_date.
    FILTER(((YEAR(?reference_date)) >= 2010 ) && ((YEAR(?reference_date)) <= 2020 ))
    FILTER(?compound_class = ?chemical_class)
  }
  GROUP BY ?compound ?compound_inchi
  

Which compounds labelled as terpenoid (Q426694) were found in Aspergillus (Q335130) spp., between 2010 and 2020, with related references?

Hoeveel structuur-organisme paren zijn er door bepaalde auteurs genoemd?

Hier worden twee vooraanstaande chemici van natuurlijke producten vergeleken met Ferdinand Bohlmann

The following query uses these:

• Items: Jean-Luc Wolfender (Q56084663)   , Guido F Pauli (Q40259636)   , Ferdinand Bohlmann (Q1405133)   

• Properties: author (P50)   , found in taxon (P703)   , stated in (P248)   

  #title: How many structures found in taxon have been referenced by certain authors? (Here, two senior natural products chemists are compared to the late Ferdinand Bohlmann)
  #defaultView:BarChart
  SELECT ?authors_namesLabel (COUNT(DISTINCT(?compound)) AS ?count) WHERE {
    ?compound p:P703/prov:wasDerivedFrom/pr:P248 ?art.  # Get the references
    VALUES ?authors_names {
      wd:Q56084663                                      # JLW
      wd:Q40259636                                      # GFP
      wd:Q1405133                                       # A german chemist of the 20th century ... Ferdinand Bohlmann
    }
    ?art wdt:P50 ?authors_names.                        # Limit to references containing the author
    SERVICE wikibase:label { bd:serviceParam wikibase:language "[AUTO_LANGUAGE],en". }
  }
  GROUP BY ?authors_namesLabel
  ORDER BY DESC (?count)
  

How many structures found in taxon have been referenced by certain authors? (Here, two senior natural products chemists are compared to the late Ferdinand Bohlmann)

Wat zijn de beschikbare structuur-organisme paren op Wikidata, waarvoor een PDB-structuur-ID beschikbaar is?

The following query uses these:

• Properties: PDB structure ID (P638)   , found in taxon (P703)   , InChIKey (P235)   

  #title: Which are the available structures found in taxon on Wikidata, for which a PDB structure ID is available?
  SELECT DISTINCT ?structure (COUNT(DISTINCT ?pdb_id) AS ?count) (GROUP_CONCAT(DISTINCT ?pdb_id; SEPARATOR = ", ") AS ?pdb) WHERE {
    ?structure p:P703 [];
               p:P235 [];        # To exclude proteins
               wdt:P638 ?pdb_id.
  }
  GROUP BY ?structure
  ORDER BY DESC (?count)
  

Which are the available structures found in taxon on Wikidata, for which a PDB structure ID is available?

Wat zijn de beschikbare structuur-organisme paren op Wikidata, waarvoor een CSD Refcode beschikbaar is?

The following query uses these:

• Properties: CSD Refcode (P11375)   , found in taxon (P703)   

  #title: Which are the available structures found in taxon on Wikidata, for which a CSD Refcode is available?
  SELECT DISTINCT ?structure (COUNT(DISTINCT ?csd_id) AS ?count) (GROUP_CONCAT(DISTINCT ?csd_id; SEPARATOR = ", ") AS ?csd) WHERE {
    ?structure p:P703 [];
               wdt:P11375 ?csd_id.
  }
  GROUP BY ?structure
  ORDER BY DESC (?count)
  

Which are the available structures found in taxon on Wikidata, for which a CSD Refcode is available?

Wat zijn de beschikbare structuur-organisme paren op Wikidata, waarvoor een CAS-registratienummer beschikbaar is?

(beperkt tot 1 miljoen)

Als u deze query gebruikt, vermeld dan Andrea Jacobs; Dustin Williams; Katherine Hickey; et al. (13 May 2022). "CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community". Journal of Chemical Information and Modeling. doi:10.1021/ACS.JCIM.2C00268. ISSN 1549-9596. Wikidata Q111987319.

The following query uses these:

• Items: CAS Common Chemistry (Q18907859)   , CAS (formerly Chemical Abstracts Service) (Q911173)   

• Properties: found in taxon (P703)   , CAS Registry Number (P231)   , stated in (P248)   , retrieved (P813)   

  #title: Which are the available structure found in taxon on Wikidata, for which a CAS Registry Number is available? (limited to 1mio)
  SELECT DISTINCT ?structure ?cas ?date WHERE {
    {
      ?structure p:P703 [];                        # Found in taxon
                 p:P231 ?casStatement .            # Get the CAS Registry Number
    }
    {
      ?casStatement ps:P231 ?cas .
      OPTIONAL {
        ?casStatement prov:wasDerivedFrom ?casReference .
        { ?casReference pr:P248 wd:Q18907859 . }
        UNION
        { ?casReference pr:P248 wd:Q911173 . }
        OPTIONAL { ?casReference pr:P813 ?date . }
      }
    }
  }
  LIMIT 1000000
  

Which are the available structure found in taxon on Wikidata, for which a CAS Registry Number is available? (limited to 1mio)

Welke chemische structuren in taxon werden opnieuw toegewezen?

Lijst verouderd en werkelijke SMILES

The following query uses these:

• Items: structural reassignment (Q116482192)   

• Properties: canonical SMILES (P233)   , stated in (P248)   , reason for deprecated rank (P2241)   , reason for preferred rank (P7452)   

  #title: Which chemical structures found in taxon were reassigned (Q116482192)? List deprecated and actual SMILES
  SELECT ?item ?valueDeprecated ?valueNew ?referenceOld ?referenceNew WHERE {
    ?item p:P233 ?st, ?st2.
    ?st ps:P233 ?valueDeprecated;
      wikibase:rank wikibase:DeprecatedRank;
      pq:P2241 wd:Q116482192;
      (prov:wasDerivedFrom/pr:P248) ?referenceOld.
    ?st2 ps:P233 ?valueNew;
      wikibase:rank wikibase:PreferredRank;
      pq:P7452 wd:Q116482192;
      (prov:wasDerivedFrom/pr:P248) ?referenceNew.
    FILTER(?referenceOld != ?referenceNew)
  }
  LIMIT 100000
  

Which chemical structures found in taxon were reassigned (Q116482192)? List deprecated and actual SMILES

Onderhoud

Wat zijn de beschikbare structuur-organisme paren op Wikidata? (met P1582 en niet P703 dat wij gebruiken)

Deze query had 21 resultaten op 24-02-2022.

The following query uses these:

• Items: type of chemical entity (Q113145171)   , group of stereoisomers (Q59199015)   

• Properties: instance of (P31)   , natural product of taxon (P1582)   , stated in (P248)   

  #title: Which are the available referenced structure-organism pairs on Wikidata? (with P1582 and not P703 we are using)
  SELECT DISTINCT (REPLACE(STR(?item), ".*Q", "Q") AS ?qid) (REPLACE(STR(?taxon), ".*Q", "Q") AS ?P703) (REPLACE(STR(?art), ".*Q", "Q") AS ?S248) WHERE {
    VALUES ?classes {
      wd:Q113145171
      wd:Q59199015
    }
    ?item wdt:P31 ?classes.
    {
      ?item p:P1582 ?stmt.
      ?stmt ps:P1582 ?taxon;
        prov:wasDerivedFrom ?ref.
      ?ref pr:P248 ?art.
    }
  }
  LIMIT 1000
  

Which are the available referenced structure-organism pairs on Wikidata? (with P1582 and not P703 we are using)

Wat zijn de beschikbare niet-gerefereerde structuur-organisme paren op Wikidata? (beperkt tot 10)

The following query uses these:

• Properties: InChIKey (P235)   , found in taxon (P703)   

  #title: Which are the available non-referenced structure-organism pairs on Wikidata? (limited to 10)
  SELECT ?statement WHERE {
    [ p:P235 [];
      p:P703 ?statement; ]
    MINUS { ?statement prov:wasDerivedFrom []. }
  }
  LIMIT 10
  

Which are the available non-referenced structure-organism pairs on Wikidata? (limited to 10)

Discussies

Sommige uitwisselingen en discussies over bijvoorbeeld het gebruik van passende koppelingen of specifieke eigenschappen ː https://www.wikidata.org/wiki/Wikidata_talk:WikiProject_Chemistry/Natural_products