bpdata: Boiling Point Data
In rcdk: Interface to the 'CDK' Libraries
bpdata R Documentation
Boiling Point Data
Description
A dataset containing the structures and associated boiling
points for 277 molecules, primarily alkanes and substituted alkanes.
Usage
bpdata
Format
A data frame with 277 rows and 2 columns.:
- SMILES
Structure in SMILES format
- BP
Boiling point in Kelvin
The names of the molecules are used as the row names.
References
Goll, E.S. and Jurs, P.C.; "Prediction of the Normal Boiling Points of
Organic Compounds From Molecular Structures with a Computational
Neural Network Model", J. Chem. Inf. Comput. Sci., 1999,
39, 974-983.
rcdk documentation built on July 9, 2023, 7:27 p.m.
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| bpdata | R Documentation |
Boiling Point Data
Description
A dataset containing the structures and associated boiling points for 277 molecules, primarily alkanes and substituted alkanes.
Usage
bpdata
Format
A data frame with 277 rows and 2 columns.:
- SMILES
Structure in SMILES format
- BP
Boiling point in Kelvin
The names of the molecules are used as the row names.
References
Goll, E.S. and Jurs, P.C.; "Prediction of the Normal Boiling Points of Organic Compounds From Molecular Structures with a Computational Neural Network Model", J. Chem. Inf. Comput. Sci., 1999, 39, 974-983.
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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