jablonkagroup/corral-environment-tasks huggingface dataset:
Task: task_1_subtask_1
Environment: spectra_elucidation (level_1 subtask)
Description: State the molecular formula for the compound analyzed.
Allowed tools: mass_spectrometry_spectra
Submission format: molecular formula in the format CxHyOzX
Task: task_1_subtask_2
Environment: spectra_elucidation (level_1 subtask)
Description: Calculate the Double Bond Equivalents (DBE) for the compound analyzed. Provide your answer as an integer.
Allowed tools: retrieve_dbe_formula
Submission format: integer value representing the number of the double bond equivalents (DBE)
Task: task_1_subtask_3
Environment: spectra_elucidation (level_1 subtask)
Description: Based on the isotope distribution patterns visible in the mass spectrum, list all elements that can be definitively identified. Format your answer as a list of element symbols: ["element1", "element2", "element3"]
Allowed tools: mass_spectrometry_spectra, retrieve_isotope_distribution
Submission format: list of elements in the format ['C', 'S',...]
Task: task_1_subtask_4
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent carbon atoms are present in this compound? (Count the number of unique carbon environments, not the total number of carbons)
Allowed tools: carbon_nmr_spectra, retrieve_carbon_shifts
Submission format: integer value representing the number of equivalent carbon atoms, e.g., '5'
Task: task_1_subtask_5
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent hydrogen atoms are present in this compound? (Count the number of unique hydrogen environments, not the total number of hydrogens)
Allowed tools: proton_nmr_spectra, retrieve_protons_shifts, retrieve_aromatic_protons_shifts
Submission format: integer value representing the number of equivalent protons, e.g., '12'
Task: task_1_subtask_6
Environment: spectra_elucidation (level_1 subtask)
Description: State the count of aromatic carbons in the molecule.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value representing the number of aromatic carbons, e.g., '6'
Task: task_1_subtask_7
Environment: spectra_elucidation (level_1 subtask)
Description: How many methyl (CH3) groups are present in the sample's molecule?
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of methyls in the molecule, e.g., '3'
Task: task_1_subtask_8
Environment: spectra_elucidation (level_1 subtask)
Description: Indicate the number of C=O groups present in the molecule.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of carbonyls in the molecule, e.g., '2'
Task: task_1_subtask_9
Environment: spectra_elucidation (level_1 subtask)
Description: Return the SMILES strings for the connected fragments of the compound.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, mass_spectrometry_spectra, retrieve_carbon_shifts, retrieve_protons_shifts, return_possible_fragments, retrieve_aromatic_protons_shifts, validate_smiles, search_by_smiles, simulate_spectra
Submission format: list with the fragments that could be joined, e.g., ['C1=CC=CC=C1', 'O=C(O)C1=CC=CC=C1']
Task: task_1_subtask_10
Environment: spectra_elucidation (level_1 subtask)
Description: Provide the SMILES string representing the compound in the sample.
Allowed tools: validate_smiles, search_by_smiles, simulate_spectra
Submission format: string corresponding to the SMILES of the molecule
Task: task_10_subtask_1
Environment: spectra_elucidation (level_1 subtask)
Description: Identify the molecular formula of the compound in this sample.
Allowed tools: mass_spectrometry_spectra
Submission format: molecular formula in the format CxHyOzX
Task: task_10_subtask_2
Environment: spectra_elucidation (level_1 subtask)
Description: Calculate the Double Bond Equivalents (DBE) for the compound analyzed. Provide your answer as an integer.
Allowed tools: retrieve_dbe_formula
Submission format: integer value representing the number of the double bond equivalents (DBE)
Task: task_10_subtask_3
Environment: spectra_elucidation (level_1 subtask)
Description: Based on the isotope distribution patterns visible in the mass spectrum, list all elements that can be definitively identified. Format your answer as a list of element symbols: ["element1", "element2", "element3"]
Allowed tools: mass_spectrometry_spectra, retrieve_isotope_distribution
Submission format: list of elements in the format ['C', 'S',...]
Task: task_10_subtask_4
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent carbon atoms are present in this compound? (Count the number of unique carbon environments, not the total number of carbons)
Allowed tools: carbon_nmr_spectra, retrieve_carbon_shifts
Submission format: integer value representing the number of equivalent carbon atoms, e.g., '5'
Task: task_10_subtask_5
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent hydrogen atoms are present in this compound? (Count the number of unique hydrogen environments, not the total number of hydrogens)
Allowed tools: proton_nmr_spectra, retrieve_protons_shifts, retrieve_aromatic_protons_shifts
Submission format: integer value representing the number of equivalent protons, e.g., '12'
Task: task_10_subtask_6
Environment: spectra_elucidation (level_1 subtask)
Description: What is the number of aromatic carbons in the sample's molecule?
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value representing the number of aromatic carbons, e.g., '6'
Task: task_10_subtask_7
Environment: spectra_elucidation (level_1 subtask)
Description: How many CH3 groups in the sample's compound? If not, reply '0'.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of methyls in the molecule, e.g., '3'
Task: task_10_subtask_8
Environment: spectra_elucidation (level_1 subtask)
Description: State the count of carbonyl groups in the molecule.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of carbonyls in the molecule, e.g., '2'
Task: task_10_subtask_9
Environment: spectra_elucidation (level_1 subtask)
Description: Return the SMILES strings for the connected fragments of the compound.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, mass_spectrometry_spectra, retrieve_carbon_shifts, retrieve_protons_shifts, validate_smiles, search_by_smiles, simulate_spectra, return_possible_fragments, retrieve_aromatic_protons_shifts
Submission format: list with the fragments that could be joined, e.g., ['C1=CC=CC=C1', 'O=C(O)C1=CC=CC=C1']
Task: task_10_subtask_10
Environment: spectra_elucidation (level_1 subtask)
Description: What is the SMILES notation for the sample's compound?
Allowed tools: simulate_spectra, validate_smiles
Submission format: string corresponding to the SMILES of the molecule
Task: task_11_subtask_1
Environment: spectra_elucidation (level_1 subtask)
Description: State the molecular formula for the compound analyzed.
Allowed tools: mass_spectrometry_spectra
Submission format: molecular formula in the format CxHyOzX
Task: task_11_subtask_2
Environment: spectra_elucidation (level_1 subtask)
Description: Calculate the Double Bond Equivalents (DBE) for the compound analyzed. Provide your answer as an integer.
Allowed tools: retrieve_dbe_formula
Submission format: integer value representing the number of the double bond equivalents (DBE)
Task: task_11_subtask_3
Environment: spectra_elucidation (level_1 subtask)
Description: Based on the isotope distribution patterns visible in the mass spectrum, list all elements that can be definitively identified. Format your answer as a list of element symbols: ["element1", "element2", "element3"]
Allowed tools: mass_spectrometry_spectra, retrieve_isotope_distribution
Submission format: list of elements in the format ['C', 'S',...]
Task: task_11_subtask_4
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent carbon atoms are present in this compound? (Count the number of unique carbon environments, not the total number of carbons)
Allowed tools: carbon_nmr_spectra, retrieve_carbon_shifts
Submission format: integer value representing the number of equivalent carbon atoms, e.g., '5'
Task: task_11_subtask_5
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent hydrogen atoms are present in this compound? (Count the number of unique hydrogen environments, not the total number of hydrogens)
Allowed tools: proton_nmr_spectra, retrieve_protons_shifts, retrieve_aromatic_protons_shifts
Submission format: integer value representing the number of equivalent protons, e.g., '12'
Task: task_11_subtask_6
Environment: spectra_elucidation (level_1 subtask)
Description: State the count of aromatic carbons in the molecule.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value representing the number of aromatic carbons, e.g., '6'
Task: task_11_subtask_7
Environment: spectra_elucidation (level_1 subtask)
Description: State the number of CH3 groups in the compound.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of methyls in the molecule, e.g., '3'
Task: task_11_subtask_8
Environment: spectra_elucidation (level_1 subtask)
Description: State the count of carbonyl groups in the molecule.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of carbonyls in the molecule, e.g., '2'
Task: task_11_subtask_9
Environment: spectra_elucidation (level_1 subtask)
Description: Link the fragments of the sample's molecule and list their SMILES strings.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, mass_spectrometry_spectra, retrieve_carbon_shifts, retrieve_protons_shifts, validate_smiles, search_by_smiles, simulate_spectra, return_possible_fragments, retrieve_aromatic_protons_shifts
Submission format: list with the fragments that could be joined, e.g., ['C1=CC=CC=C1', 'O=C(O)C1=CC=CC=C1']
Task: task_11_subtask_10
Environment: spectra_elucidation (level_1 subtask)
Description: What SMILES string corresponds to the compound in this sample?
Allowed tools: simulate_spectra, validate_smiles
Submission format: string corresponding to the SMILES of the molecule
Task: task_12_subtask_1
Environment: spectra_elucidation (level_1 subtask)
Description: Identify the molecular formula of the compound in this sample.
Allowed tools: mass_spectrometry_spectra
Submission format: molecular formula in the format CxHyOzX
Task: task_12_subtask_2
Environment: spectra_elucidation (level_1 subtask)
Description: Calculate the Double Bond Equivalents (DBE) for the compound analyzed. Provide your answer as an integer.
Allowed tools: retrieve_dbe_formula
Submission format: integer value representing the number of the double bond equivalents (DBE)
Task: task_12_subtask_3
Environment: spectra_elucidation (level_1 subtask)
Description: Based on the isotope distribution patterns visible in the mass spectrum, list all elements that can be definitively identified. Format your answer as a list of element symbols: ["element1", "element2", "element3"]
Allowed tools: mass_spectrometry_spectra, retrieve_isotope_distribution
Submission format: list of elements in the format ['C', 'S',...]
Task: task_12_subtask_4
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent carbon atoms are present in this compound? (Count the number of unique carbon environments, not the total number of carbons)
Allowed tools: carbon_nmr_spectra, retrieve_carbon_shifts
Submission format: integer value representing the number of equivalent carbon atoms, e.g., '5'
Task: task_12_subtask_5
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent hydrogen atoms are present in this compound? (Count the number of unique hydrogen environments, not the total number of hydrogens)
Allowed tools: proton_nmr_spectra, retrieve_protons_shifts, retrieve_aromatic_protons_shifts
Submission format: integer value representing the number of equivalent protons, e.g., '12'
Task: task_12_subtask_6
Environment: spectra_elucidation (level_1 subtask)
Description: How many aromatic carbon atoms in the sample's compound? If not, reply '0'.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value representing the number of aromatic carbons, e.g., '6'
Task: task_12_subtask_7
Environment: spectra_elucidation (level_1 subtask)
Description: How many methyl (CH3) groups are present in the sample's molecule?
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of methyls in the molecule, e.g., '3'
Task: task_12_subtask_8
Environment: spectra_elucidation (level_1 subtask)
Description: How many C=O groups does the compound contain?
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of carbonyls in the molecule, e.g., '2'
Task: task_12_subtask_9
Environment: spectra_elucidation (level_1 subtask)
Description: Return the SMILES strings for the connected fragments of the compound.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, mass_spectrometry_spectra, retrieve_carbon_shifts, retrieve_protons_shifts, validate_smiles, search_by_smiles, simulate_spectra, return_possible_fragments, retrieve_aromatic_protons_shifts
Submission format: list with the fragments that could be joined, e.g., ['C1=CC=CC=C1', 'O=C(O)C1=CC=CC=C1']
Task: task_12_subtask_10
Environment: spectra_elucidation (level_1 subtask)
Description: What SMILES string corresponds to the compound in this sample?
Allowed tools: simulate_spectra, validate_smiles
Submission format: string corresponding to the SMILES of the molecule
Task: task_13_subtask_1
Environment: spectra_elucidation (level_1 subtask)
Description: What is the chemical formula for the sample compound?
Allowed tools: mass_spectrometry_spectra
Submission format: molecular formula in the format CxHyOzX
Task: task_13_subtask_2
Environment: spectra_elucidation (level_1 subtask)
Description: Calculate the Double Bond Equivalents (DBE) for the compound analyzed. Provide your answer as an integer.
Allowed tools: retrieve_dbe_formula
Submission format: integer value representing the number of the double bond equivalents (DBE)
Task: task_13_subtask_3
Environment: spectra_elucidation (level_1 subtask)
Description: Based on the isotope distribution patterns visible in the mass spectrum, list all elements that can be definitively identified. Format your answer as a list of element symbols: ["element1", "element2", "element3"]
Allowed tools: mass_spectrometry_spectra, retrieve_isotope_distribution
Submission format: list of elements in the format ['C', 'S',...]
Task: task_13_subtask_4
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent carbon atoms are present in this compound? (Count the number of unique carbon environments, not the total number of carbons)
Allowed tools: carbon_nmr_spectra, retrieve_carbon_shifts
Submission format: integer value representing the number of equivalent carbon atoms, e.g., '5'
Task: task_13_subtask_5
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent hydrogen atoms are present in this compound? (Count the number of unique hydrogen environments, not the total number of hydrogens)
Allowed tools: proton_nmr_spectra, retrieve_protons_shifts, retrieve_aromatic_protons_shifts
Submission format: integer value representing the number of equivalent protons, e.g., '12'
Task: task_13_subtask_6
Environment: spectra_elucidation (level_1 subtask)
Description: State the count of aromatic carbons in the molecule.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value representing the number of aromatic carbons, e.g., '6'
Task: task_13_subtask_7
Environment: spectra_elucidation (level_1 subtask)
Description: How many CH3 groups in the sample's compound? If not, reply '0'.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of methyls in the molecule, e.g., '3'
Task: task_13_subtask_8
Environment: spectra_elucidation (level_1 subtask)
Description: How many carbonyl groups in the sample's compound? If not, reply '0'.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of carbonyls in the molecule, e.g., '2'
Task: task_13_subtask_9
Environment: spectra_elucidation (level_1 subtask)
Description: Identify and link fragments from the molecule, returning their SMILES.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, mass_spectrometry_spectra, retrieve_carbon_shifts, retrieve_protons_shifts, validate_smiles, search_by_smiles, simulate_spectra, return_possible_fragments, retrieve_aromatic_protons_shifts
Submission format: list with the fragments that could be joined, e.g., ['C1=CC=CC=C1', 'O=C(O)C1=CC=CC=C1']
Task: task_13_subtask_10
Environment: spectra_elucidation (level_1 subtask)
Description: State the SMILES for the molecule analyzed.
Allowed tools: simulate_spectra, validate_smiles
Submission format: string corresponding to the SMILES of the molecule
Task: task_14_subtask_1
Environment: spectra_elucidation (level_1 subtask)
Description: Identify the molecular formula of the compound in this sample.
Allowed tools: mass_spectrometry_spectra
Submission format: molecular formula in the format CxHyOzX
Task: task_14_subtask_2
Environment: spectra_elucidation (level_1 subtask)
Description: Calculate the Double Bond Equivalents (DBE) for the compound analyzed. Provide your answer as an integer.
Allowed tools: retrieve_dbe_formula
Submission format: integer value representing the number of the double bond equivalents (DBE)
Task: task_14_subtask_3
Environment: spectra_elucidation (level_1 subtask)
Description: Based on the isotope distribution patterns visible in the mass spectrum, list all elements that can be definitively identified. Format your answer as a list of element symbols: ["element1", "element2", "element3"]
Allowed tools: mass_spectrometry_spectra, retrieve_isotope_distribution
Submission format: list of elements in the format ['C', 'S',...]
Task: task_14_subtask_4
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent carbon atoms are present in this compound? (Count the number of unique carbon environments, not the total number of carbons)
Allowed tools: carbon_nmr_spectra, retrieve_carbon_shifts
Submission format: integer value representing the number of equivalent carbon atoms, e.g., '5'
Task: task_14_subtask_5
Environment: spectra_elucidation (level_1 subtask)
Description: How many different types of chemically equivalent hydrogen atoms are present in this compound? (Count the number of unique hydrogen environments, not the total number of hydrogens)
Allowed tools: proton_nmr_spectra, retrieve_protons_shifts, retrieve_aromatic_protons_shifts
Submission format: integer value representing the number of equivalent protons, e.g., '12'
Task: task_14_subtask_6
Environment: spectra_elucidation (level_1 subtask)
Description: State the count of aromatic carbons in the molecule.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value representing the number of aromatic carbons, e.g., '6'
Task: task_14_subtask_7
Environment: spectra_elucidation (level_1 subtask)
Description: How many methyl (CH3) groups are present in the sample's molecule?
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, retrieve_aromatic_protons_shifts, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of methyls in the molecule, e.g., '3'
Task: task_14_subtask_8
Environment: spectra_elucidation (level_1 subtask)
Description: How many C=O groups does the compound contain?
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, retrieve_carbon_shifts, retrieve_protons_shifts
Submission format: integer value corresponding to the number of carbonyls in the molecule, e.g., '2'
Task: task_14_subtask_9
Environment: spectra_elucidation (level_1 subtask)
Description: Link the fragments of the sample's molecule and list their SMILES strings.
Allowed tools: carbon_nmr_spectra, proton_nmr_spectra, hsqc_nmr_spectra, ir_spectra, mass_spectrometry_spectra, retrieve_carbon_shifts, retrieve_protons_shifts, validate_smiles, search_by_smiles, simulate_spectra, return_possible_fragments, retrieve_aromatic_protons_shifts
Submission format: list with the fragments that could be joined, e.g., ['C1=CC=CC=C1', 'O=C(O)C1=CC=CC=C1']
Task: task_14_subtask_10
Environment: spectra_elucidation (level_1 subtask)
Description: State the SMILES for the molecule analyzed.
Allowed tools: simulate_spectra, validate_smiles
Submission format: string corresponding to the SMILES of the molecule
Task: task_15_subtask_1
Environment: spectra_elucidation (level_1 subtask)
Description: What formula represents the molecule in the sample?
Allowed tools: mass_spectrometry_spectra
Submission format: molecular formula in the format CxHyOzX
Task: task_15_subtask_2
Environment: spectra_elucidation (level_1 subtask)
Description: Calculate the Double Bond Equivalents (DBE) for the compound analyzed. Provide your answer as an integer.
Allowed tools: retrieve_dbe_formula
Submission format: integer value representing the number of the double bond equivalents (DBE)
Task: task_15_subtask_3
Environment: spectra_elucidation (level_1 subtask)
Description: Based on the isotope distribution patterns visible in the mass spectrum, list all elements that can be definitively identified. Format your answer as a list of element symbols: ["element1", "element2", "element3"]
Allowed tools: mass_spectrometry_spectra, retrieve_isotope_distribution
Submission format: list of elements in the format ['C', 'S',...]