diff --git a/data/tabular/chemcaption_fragments/meta.yaml b/data/tabular/chemcaption_fragments/meta.yaml new file mode 100644 index 000000000..5480388bc --- /dev/null +++ b/data/tabular/chemcaption_fragments/meta.yaml @@ -0,0 +1,45 @@ +--- +name: chemcaption_fragments +description: |- + Checks if a given fragment is present in a molecule. +targets: + - id: presence + description: flag indicating whether the fragment is present in the molecule + type: boolean +identifiers: + - id: molecule + type: text + description: identifier of the molecule + - id: fragment + type: text + description: identifier of the fragment + - id: representation + type: text + description: representation type of the molecule +license: MIT +links: + - url: https://github.com/lamalab-org/chem-caption + description: software used to generate the data +num_points: 143,517 +templates: + - |- + {#Question: |Q: !}Is the fragment {fragment#} present in the molecule with {representation#} {molecule#}? + {#Answer: |A: |!}{presence#yes &NULL}Yes{presence#no &NULL}No + - The fragment {fragment#} is {presence#not &NULL}present{presence#not &NULL}absent in the molecule with {representation#} {molecule#}. + - |- + Task: {#Answer a question about substructures|Answer a question about fragments!} + {#Question: |Q: !}Is the fragment {fragment#} present in the molecule with {representation#} {molecule#}? + {#Answer: |A: |!}{presence#yes &NULL}Yes{presence#no &NULL}No + - |- + User: Is the fragment {fragment#} present in the molecule with {representation#} {molecule#}? + Assistant: {presence#yes &NULL}Yes{presence#no &NULL}No + - |- + User: I have a question about the molecule with {representation#} {molecule#}. + Assistant: {#Sure, what is your question?|How can I help?|That sounds interesting, how can I help?|Interesting, how can I help?!} + User: Is the fragment {fragment#} present in the molecule? + Assistant: {presence#yes &NULL}Yes{presence#no &NULL}No + - |- + User: I want to know more about the molecule with {representation#} {molecule#}. + Assistant: {#Sure, what is your question?|How can I help?|That sounds interesting, how can I help?|Interesting, how can I help?!} + User: Is the fragment {fragment#} {#present in|[part of of|substructure of!} the molecule? + Assistant: {presence#yes &NULL}Yes{presence#no &NULL}No \ No newline at end of file diff --git a/data/tabular/chemcaption_fragments/transform.py b/data/tabular/chemcaption_fragments/transform.py new file mode 100644 index 000000000..e69de29bb