qspr.data: Table of 16,674 SMILES with associated internal energy E and...
In iqspr: Inverse Molecular Design
Description
Usage
Format
Source
Description
A dataset containing SMILES of 16,674 compounds from PubChem with
associated internal energy E and HOMO-LUMO gap
Usage
1
Format
A data.frame with 16,674 rows of 3 variables:
- SMILES
SMILES, in string of characters
- E
internal energy, in kJ/mol
- HOMO-LUMO gap
HOMO-LUMO gap, in eV
...
Source
https://pubchem.ncbi.nlm.nih.gov/
iqspr documentation built on Aug. 1, 2017, 9:02 a.m.
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Description Usage Format Source
Description
A dataset containing SMILES of 16,674 compounds from PubChem with associated internal energy E and HOMO-LUMO gap
Usage
1 |
Format
A data.frame with 16,674 rows of 3 variables:
- SMILES
SMILES, in string of characters
- E
internal energy, in kJ/mol
- HOMO-LUMO gap
HOMO-LUMO gap, in eV
...
Source
https://pubchem.ncbi.nlm.nih.gov/
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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