jablonkagroup/corral-environment-tasks huggingface dataset:
Task: task_9_subtask_2
Environment: spectra_elucidation (level_2 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_9_subtask_3
Environment: spectra_elucidation (level_2 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_9_subtask_4
Environment: spectra_elucidation (level_2 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_9_subtask_5
Environment: spectra_elucidation (level_2 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_9_subtask_6
Environment: spectra_elucidation (level_2 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_9_subtask_7
Environment: spectra_elucidation (level_2 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_9_subtask_8
Environment: spectra_elucidation (level_2 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_9_subtask_9
Environment: spectra_elucidation (level_2 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, 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_9_subtask_10
Environment: spectra_elucidation (level_2 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