Predict chemical solubility in solvents
Created: 2010-08-04 11:42:55
Last updated: 2010-08-04 11:43:30
Predicts solubility in molar units for a given chemical compound represented as a SMILES string in a given solvent. Uses a beanshell script to enable the user to select the solvent from a list.
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Authors (1)
Titles (1)
| Predict chemical solubility in solvents |
Descriptions (1)
| Predicts solubility in molar units for a given chemical compound represented as a SMILES string in a given solvent. Uses a beanshell script to enable the user to select the solvent from a list. |
Dependencies (0)
Inputs (1)
| Name |
Description |
| solute |
An chemical compound in SMILES format
An organic compound in SMILES format
|
Processors (4)
| Name |
Type |
Description |
| predictSolubility |
workflow |
|
| selectSolvent |
workflow |
|
| delimiter_value |
stringconstant |
Value; |
| data_value |
stringconstant |
Value1-butanol;1-chlorobutane;1-decanol;1-heptanol;1-hexanol;1-octanol;1-pentanol;1-propanol;1,2-dichloroethane;1,4-dioxane;2-butanol;2-methyl-1-propanol;2-methyl-2-propanol;2-pentanol;2-propanol;2,2,4-trimethylpentane;3-methyl-1-butanol;acetone;acetonitrile;benzene;bromobenzene;butanone;butylacetate;carbondisulfide;carbontetrachloride;chlorobenzene;chloroform;cyclohexane;cyclohexanone;decane;dibutylether;dibutylformamide;dichloromethane;diethylether;diethylacetamide;dimethylacetamide;DMF;DMSO;dodecane;ethanol;ethylacetate;ethyleneglycol;fluorobenzene;formamide;heptane;hexadecane;hexane;iodobenzene;isopropylmyristate;methanol;methylacetate;methyltert-butylether;methylcyclohexane;N-ethylacetamide;N-ethylformamide;N-formylmorpholine;N-methyl-2-piperidone;N-methylacetamide;N-methylformamide;N-methylpyrrolidinone;nitrobenzene;nitromethane;nonane;octadecenol;octane;pentane;THF;toluene;tributylphosphate;trifluoroethanol;undecane;water |
Beanshells (2)
| Name |
Description |
Inputs |
Outputs |
| selectData |
|
inputList
|
outputList
|
| createUrl |
|
solute
solvent
|
url
|
Outputs (1)
| Name |
Description |
| solubility |
|
Datalinks (5)
| Source |
Sink |
| solute |
predictSolubility:solute |
| selectSolvent:out |
predictSolubility:solvent |
| delimiter_value:value |
selectSolvent:delimiter |
| data_value:value |
selectSolvent:data |
| predictSolubility:solubility |
solubility |
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Version 2 (latest)
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