dpred: Table of 372 SMILES with predicted internal energy E and...
In iqspr: Inverse Molecular Design
Description
A dataset containing the predicted internal energy E and HOMO-LUMO gap of
372 generated compounds with iqspr
Usage
1
Format
A data.frame with 372 rows of 2 variables:
- E
internal energy, in kJ/mol
- HOMO-LUMO gap
HOMO-LUMO gap, in eV
...
iqspr documentation built on Aug. 1, 2017, 9:02 a.m.
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Description
A dataset containing the predicted internal energy E and HOMO-LUMO gap of 372 generated compounds with iqspr
Usage
1 |
Format
A data.frame with 372 rows of 2 variables:
- E
internal energy, in kJ/mol
- HOMO-LUMO gap
HOMO-LUMO gap, in eV
...
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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