dpred

A dataset containing the predicted internal energy E and HOMO-LUMO gap of
372 generated compounds with iqspr

datasets

Autonomous generation of novel organic compounds with target physicochemical properties
initially constrained by the user. This package has the ambition to become an unavoidable tool in the innovation of novel
materials and/or drugs with specific target properties.

Guillaume Lambard

iqspr

Inverse Molecular Design

dpred function

A data.frame with 372 rows of 2 variables:<dl class="dl-horizontal">
 <dt>E</dt><dd>internal energy, in kJ/mol</dd>
 <dt>HOMO-LUMO gap</dt><dd>HOMO-LUMO gap, in eV</dd>
 ...
</dl>

Format

Table of 372 SMILES with predicted internal energy E and HOMO-LUMO gap — dpred

A data.frame with 372 rows of 2 variables:<dl class='dl-horizontal'>
 <dt>E</dt><dd>internal energy, in kJ/mol</dd>
 <dt>HOMO-LUMO gap</dt><dd>HOMO-LUMO gap, in eV</dd>
 ...
</dl>

dpred: Table of 372 SMILES with predicted internal energy E and HOMO-LUMO gap

Description

Usage

Arguments

Format