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data type from numeric -> continous
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@AdrianM0
AdrianM0 committed Oct 16, 2023
1 parent 705fb48 commit ed06fe3
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Showing 2 changed files with 30 additions and 30 deletions.
30 changes: 15 additions & 15 deletions data/tabular/RedDB/meta.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -14,91 +14,91 @@ targets:
- id: solubilityAqSolPred
description: Aqueous solubility prediction using machine learning
units: logS
type: numeric
type: continous
names:
- noun: ML-predicted aqueous solubility
- id: molecularSurface
description: Total surface area of a molecule
units: \AA^2
type: numeric
type: continous
names:
- noun: molecular surface area
- id: reactionFieldEnergy
description: Energy associated with the interaction during a chemical reaction
units: kT
type: numeric
type: continous
names:
- noun: chemical reaction field energy
- id: solventAccessSurface
description: Surface area of a molecule accessible to a solvent
units: \AA^2
type: numeric
type: continous
names:
- noun: solvent-accessible surface area
- id: cavityEnergy
description: Energy associated with the formation of cavities in a molecular structure
units: kT
type: numeric
type: continous
names:
- noun: cavity formation energy at the PBE level of theory
- id: gasEnergy
description: Total energy of a molecule in the gas phase
units: Hartree
type: numeric
type: continous
names:
- noun: gas-phase molecular energy at the PBE level of theory
- id: gasHomo
description: Highest Occupied Molecular Orbital (HOMO) energy of a gas-phase molecule
units: Hartree
type: numeric
type: continous
names:
- noun: gaseous phase HOMO energy at the PBE level of theory
- id: gasLumo
description: Lowest Unoccupied Molecular Orbital (LUMO) energy of a gas-phase molecule
units: Hartree
type: numeric
type: continous
names:
- noun: gaseous phase LUMO energy at the PBE level of theory
- id: solutionEnergy
description: Total energy of a molecule in a solution
units: Hartree
type: numeric
type: continous
names:
- noun: aqueous phase molecular energy at the PBE level of theory
- id: solutionHomo
description: Highest Occupied Molecular Orbital (HOMO) energy in a solution
units: Hartree
type: numeric
type: continous
names:
- noun: aqueous phase HOMO energy at the PBE level of theory
- id: solutionLumo
description: Lowest Unoccupied Molecular Orbital (LUMO) energy in a solution
units: Hartree
type: numeric
type: continous
names:
- noun: aqueous phase LUMO energy at the PBE level of theory
- id: nuclearRepulsionEnergy
description: Electrostatic repulsion energy between atomic nuclei in a molecule
units: Hartree
type: numeric
type: continous
names:
- noun: nuclear repulsion energy at the PBE level of theory
- id: optGasEnergy
description: Total energy of an optimized gas-phase molecule
units: Hartree
type: numeric
type: continous
names:
- noun: optimized gas-phase molecular energy at the PBE level of theory
- id: optGasHomo
description: Highest Occupied Molecular Orbital (HOMO) energy of an optimized gas-phase molecule
units: Hartree
type: numeric
type: continous
names:
- noun: optimized gas-phase HOMO energy at the PBE level of theory
- id: optGasLumo
description: Lowest Unoccupied Molecular Orbital (LUMO) energy of an optimized gas-phase molecule
units: Hartree
type: numeric
type: continous
names:
- noun: optimized gas-phase LUMO energy calculated at the PBE level of theory
- noun: optimized gas-phase LUMO energy calculated with DFT at the PBE level of theory
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30 changes: 15 additions & 15 deletions data/tabular/RedDB/transform.py
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Original file line number Diff line number Diff line change
Expand Up @@ -44,35 +44,35 @@ def read_dataset():
"id": "solubilityAqSolPred",
"description": "Aqueous solubility prediction using machine learning",
"units": "logS",
"type": "numeric",
"type": "continous",
"names": [{"noun": "ML-predicted aqueous solubility"}],
},
{
"id": "molecularSurface",
"description": "Total surface area of a molecule",
"units": "\\AA^2",
"type": "numeric",
"type": "continous",
"names": [{"noun": "molecular surface area"}],
},
{
"id": "reactionFieldEnergy",
"description": "Energy associated with the interaction during a chemical reaction",
"units": "kT",
"type": "numeric",
"type": "continous",
"names": [{"noun": "chemical reaction field energy"}],
},
{
"id": "solventAccessSurface",
"description": "Surface area of a molecule accessible to a solvent",
"units": "\\AA^2",
"type": "numeric",
"type": "continous",
"names": [{"noun": "solvent-accessible surface area"}],
},
{
"id": "cavityEnergy",
"description": "Energy associated with the formation of cavities in a molecular structure",
"units": "kT",
"type": "numeric",
"type": "continous",
"names": [
{"noun": "cavity formation energy at the PBE level of theory"}
],
Expand All @@ -81,7 +81,7 @@ def read_dataset():
"id": "gasEnergy",
"description": "Total energy of a molecule in the gas phase",
"units": "Hartree",
"type": "numeric",
"type": "continous",
"names": [
{"noun": "gas-phase molecular energy at the PBE level of theory"}
],
Expand All @@ -90,7 +90,7 @@ def read_dataset():
"id": "gasHomo",
"description": "Highest Occupied Molecular Orbital (HOMO) energy of a gas-phase molecule",
"units": "Hartree",
"type": "numeric",
"type": "continous",
"names": [
{"noun": "gaseous phase HOMO energy at the PBE level of theory"}
],
Expand All @@ -99,7 +99,7 @@ def read_dataset():
"id": "gasLumo",
"description": "Lowest Unoccupied Molecular Orbital (LUMO) energy of a gas-phase molecule",
"units": "Hartree",
"type": "numeric",
"type": "continous",
"names": [
{"noun": "gaseous phase LUMO energy at the PBE level of theory"}
],
Expand All @@ -108,7 +108,7 @@ def read_dataset():
"id": "solutionEnergy",
"description": "Total energy of a molecule in a solution",
"units": "Hartree",
"type": "numeric",
"type": "continous",
"names": [
{
"noun": "aqueous phase molecular energy at the PBE level of theory"
Expand All @@ -119,7 +119,7 @@ def read_dataset():
"id": "solutionHomo",
"description": "Highest Occupied Molecular Orbital (HOMO) energy in a solution",
"units": "Hartree",
"type": "numeric",
"type": "continous",
"names": [
{"noun": "aqueous phase HOMO energy at the PBE level of theory"}
],
Expand All @@ -128,7 +128,7 @@ def read_dataset():
"id": "solutionLumo",
"description": "Lowest Unoccupied Molecular Orbital (LUMO) energy in a solution",
"units": "Hartree",
"type": "numeric",
"type": "continous",
"names": [
{"noun": "aqueous phase LUMO energy at the PBE level of theory"}
],
Expand All @@ -137,7 +137,7 @@ def read_dataset():
"id": "nuclearRepulsionEnergy",
"description": "Electrostatic repulsion energy between atomic nuclei in a molecule",
"units": "Hartree",
"type": "numeric",
"type": "continous",
"names": [
{"noun": "nuclear repulsion energy at the PBE level of theory"}
],
Expand All @@ -146,7 +146,7 @@ def read_dataset():
"id": "optGasEnergy",
"description": "Total energy of an optimized gas-phase molecule",
"units": "Hartree",
"type": "numeric",
"type": "continous",
"names": [
{
"noun": "optimized gas-phase molecular energy at the PBE level of theory"
Expand All @@ -157,7 +157,7 @@ def read_dataset():
"id": "optGasHomo",
"description": "Highest Occupied Molecular Orbital (HOMO) energy of an optimized gas-phase molecule",
"units": "Hartree",
"type": "numeric",
"type": "continous",
"names": [
{
"noun": "optimized gas-phase HOMO energy at the PBE level of theory"
Expand All @@ -168,7 +168,7 @@ def read_dataset():
"id": "optGasLumo",
"description": "Lowest Unoccupied Molecular Orbital (LUMO) energy of an optimized gas-phase molecule",
"units": "Hartree",
"type": "numeric",
"type": "continous",
"names": [
{
"noun": "optimized gas-phase LUMO energy calculated at the PBE level of theory"
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