qspr.data

A dataset containing SMILES of 16,674 compounds from PubChem with
associated internal energy E and HOMO-LUMO gap

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

qspr.data function

A data.frame with 16,674 rows of 3 variables:<dl class="dl-horizontal">
 <dt>SMILES</dt><dd>SMILES, in string of characters</dd>
 <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 16,674 SMILES with associated internal energy E and HOMO-LUMO gap — qspr.data

A data.frame with 16,674 rows of 3 variables:<dl class='dl-horizontal'>
 <dt>SMILES</dt><dd>SMILES, in string of characters</dd>
 <dt>E</dt><dd>internal energy, in kJ/mol</dd>
 <dt>HOMO-LUMO gap</dt><dd>HOMO-LUMO gap, in eV</dd>
 ...
</dl>

qspr.data: Table of 16,674 SMILES with associated internal energy E and HOMO-LUMO gap

Description

Usage

Arguments

Format