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| --- | ||
| name: RedDB | ||
| description: |- | ||
| RedDB: a computational database that contains 31,618 molecules | ||
| from two prominent classes of organic electroactive compounds, quinones and aza-aromatics, | ||
| has been presented. RedDB incorporates miscellaneous physicochemical property information | ||
| of the compounds that can potentially be employed as battery performance descriptors. | ||
| RedDBs development steps, including: | ||
| (i) chemical library generation, | ||
| (ii) molecular property prediction based on quantum chemical calculations, | ||
| (iii) aqueous solubility prediction using machine learning, | ||
| (iv) data processing and database creation, have been described. | ||
| targets: | ||
| - id: solubilityAqSolPred | ||
| description: Aqueous solubility prediction using machine learning | ||
| units: logS | ||
| type: numeric | ||
| names: | ||
| - noun: ML-predicted aqueous solubility | ||
| - id: molecularSurface | ||
| description: Total surface area of a molecule | ||
| units: \AA^2 | ||
| type: numeric | ||
| names: | ||
| - noun: molecular surface area | ||
| - id: reactionFieldEnergy | ||
| description: Energy associated with the interaction during a chemical reaction | ||
| units: kT | ||
| type: numeric | ||
| names: | ||
| - noun: chemical reaction field energy | ||
| - id: solventAccessSurface | ||
| description: Surface area of a molecule accessible to a solvent | ||
| units: \AA^2 | ||
| type: numeric | ||
| names: | ||
| - noun: solvent-accessible surface area | ||
| - id: cavityEnergy | ||
| description: Energy associated with the formation of cavities in a molecular structure | ||
| units: kT | ||
| type: numeric | ||
| names: | ||
| - noun: cavity formation energy | ||
| - id: gasEnergy | ||
| description: Total energy of a molecule in the gas phase | ||
| units: Hartree | ||
| type: numeric | ||
| names: | ||
| - noun: gas-phase molecular energy | ||
| - id: gasHomo | ||
| description: Highest Occupied Molecular Orbital (HOMO) energy of a gas-phase molecule | ||
| units: Hartree | ||
| type: numeric | ||
| names: | ||
| - noun: gaseous phase HOMO energy | ||
| - id: gasLumo | ||
| description: Lowest Unoccupied Molecular Orbital (LUMO) energy of a gas-phase molecule | ||
| units: Hartree | ||
| type: numeric | ||
| names: | ||
| - noun: gaseous phase LUMO energy | ||
| - id: solutionEnergy | ||
| description: Total energy of a molecule in a solution | ||
| units: Hartree | ||
| type: numeric | ||
| names: | ||
| - noun: aqueous phase molecular energy | ||
| - id: solutionHomo | ||
| description: Highest Occupied Molecular Orbital (HOMO) energy in a solution | ||
| units: Hartree | ||
| type: numeric | ||
| names: | ||
| - noun: aqueous phase HOMO energy | ||
| - id: solutionLumo | ||
| description: Lowest Unoccupied Molecular Orbital (LUMO) energy in a solution | ||
| units: Hartree | ||
| type: numeric | ||
| names: | ||
| - noun: aqueous phase LUMO energy | ||
| - id: nuclearRepulsionEnergy | ||
| description: Electrostatic repulsion energy between atomic nuclei in a molecule | ||
| units: Hartree | ||
| type: numeric | ||
| names: | ||
| - noun: nuclear repulsion energy | ||
| - id: optGasEnergy | ||
| description: Total energy of an optimized gas-phase molecule | ||
| units: Hartree | ||
| type: numeric | ||
| names: | ||
| - noun: optimized gas-phase molecular energy | ||
| - id: optGasHomo | ||
| description: Highest Occupied Molecular Orbital (HOMO) energy of an optimized gas-phase molecule | ||
| units: Hartree | ||
| type: numeric | ||
| names: | ||
| - noun: optimized gas-phase HOMO energy | ||
| - id: optGasLumo | ||
| description: Lowest Unoccupied Molecular Orbital (LUMO) energy of an optimized gas-phase molecule | ||
| units: Hartree | ||
| type: numeric | ||
| names: | ||
| - noun: optimized gas-phase LUMO energy | ||
| identifiers: | ||
| - id: SMILES | ||
| type: SMILES | ||
| description: SMILES | ||
| - id: InChI | ||
| type: InChI | ||
| description: InChI | ||
| license: CC BY 4.0 | ||
| links: | ||
| - url: https://doi.org/10.1038/s41597-022-01832-2 | ||
| description: corresponding publication | ||
| - url: https://dataverse.harvard.edu/dataset.xhtml?persistentId=doi:10.7910/DVN/F3QFSQ | ||
| description: Data source | ||
| num_points: 30861 | ||
| bibtex: | ||
| - |- | ||
| @article{Elif2022, | ||
| doi = {10.1021/ci300400a}, | ||
| url = {https://doi.org/10.1038/s41597-022-01832-2}, | ||
| year = {2022}, | ||
| volume = {9}, | ||
| number = {1}, | ||
| author = {Elif Sorkun and Qi Zhang and Abhishek Khetan and Murat Cihan Sorkun and | ||
| Suleyman Er}, | ||
| journal = {Nature Scientific Data} | ||
| templates: | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {solubilityAqSolPred__names__noun} | ||
| of {solubilityAqSolPred#} {solubilityAqSolPred__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {molecularSurface__names__noun} | ||
| of {molecularSurface#} {molecularSurface__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {reactionFieldEnergy__names__noun} | ||
| of {reactionFieldEnergy#} {reactionFieldEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {solventAccessSurface__names__noun} | ||
| of {solventAccessSurface#} {solventAccessSurface__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {cavityEnergy__names__noun} | ||
| of {cavityEnergy#} {cavityEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {gasEnergy__names__noun} | ||
| of {gasEnergy#} {gasEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {gasHomo__names__noun} | ||
| of {gasHomo#} {gasHomo__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {gasLumo__names__noun} | ||
| of {gasLumo#} {gasLumo__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {solutionEnergy__names__noun} | ||
| of {solutionEnergy#} {solutionEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {solutionLumo__names__noun} | ||
| of {solutionLumo#} {solutionLumo__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {nuclearRepulsionEnergy__names__noun} | ||
| of {nuclearRepulsionEnergy#} {nuclearRepulsionEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {optGasEnergy__names__noun} | ||
| of {optGasEnergy#} {optGasEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {optGasHomo__names__noun} | ||
| of {optGasHomo#} {optGasHomo__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {optGasLumo__names__noun} | ||
| of {optGasLumo#} {optGasLumo__units}.The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation | ||
| of |!}{InChI#} has a {solubilityAqSolPred__names__noun} of {solubilityAqSolPred#} {solubilityAqSolPred__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {molecularSurface__names__noun} | ||
| of {molecularSurface#} {molecularSurface__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {reactionFieldEnergy__names__noun} | ||
| of {reactionFieldEnergy#} {reactionFieldEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {solventAccessSurface__names__noun} | ||
| of {solventAccessSurface#} {solventAccessSurface__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {cavityEnergy__names__noun} | ||
| of {cavityEnergy#} {cavityEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {gasEnergy__names__noun} | ||
| of {gasEnergy#} {gasEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {gasHomo__names__noun} | ||
| of {gasHomo#} {gasHomo__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {gasLumo__names__noun} | ||
| of {gasLumo#} {gasLumo__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {solutionEnergy__names__noun} | ||
| of {solutionEnergy#} {solutionEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {solutionLumo__names__noun} | ||
| of {solutionLumo#} {solutionLumo__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {nuclearRepulsionEnergy__names__noun} | ||
| of {nuclearRepulsionEnergy#} {nuclearRepulsionEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {optGasEnergy__names__noun} | ||
| of {optGasEnergy#} {optGasEnergy__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {optGasHomo__names__noun} | ||
| of {optGasHomo#} {optGasHomo__units}. | ||
| - The {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} {#representation of |!}{InChI#} has a {optGasLumo__names__noun} | ||
| of {optGasLumo#} {optGasLumo__units}. | ||
| - |- | ||
| Task: Please {#give me|create|generate!} a {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} based on the {#text |!}description{# below|!}. | ||
| Description: It has a {solubilityAqSolPred__names__noun} {solubilityAqSolPred#} {solubilityAqSolPred__units} {cavityEnergy__names__noun} of {cavityEnergy#} {cavityEnergy__units}. | ||
| Result: {SMILES#} | ||
| - |- | ||
| Task: Please {#give me|create|generate!} a {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} based on the {#text |!}description{# below|!}. | ||
| Description: It has a {solubilityAqSolPred__names__noun} {solubilityAqSolPred#} {solubilityAqSolPred__units} {cavityEnergy__names__noun} of {cavityEnergy#} {cavityEnergy__units}. | ||
| Result: {InChI#} | ||
| - |- | ||
| Task: Please {#give me|create|generate!} a {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} based on the {#text |!}description{# below|!}. | ||
| Description: It has a {solutionLumo__names__noun} {solutionLumo#} {solutionLumo__units} {solutionHomo__names__noun} of {solutionHomo#} {solutionHomo__units}. | ||
| Result: {SMILES#} | ||
| - |- | ||
| Task: Please {#give me|create|generate!} a {#molecule|compound|chemical|molecular species|chemical compound!} with the {InChI__description} based on the {#text |!}description{# below|!}. | ||
| Description: It has a {solutionLumo__names__noun} {solutionLumo#} {solutionLumo__units} {solutionHomo__names__noun} of {solutionHomo#} {solutionHomo__units}. | ||
| Result: {InChI#} |
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