gensmis

A dataset containing 372 generated SMILES with their QSPRScore

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

gensmis function

A matrix with 372 rows of 2 variables:<dl class="dl-horizontal">
 <dt>SMILES</dt><dd>SMILES, in string of characters</dd>
 <dt>QSPRScore</dt><dd>generation score, in a.u.</dd>
 ...
</dl>

Format

Table of 372 SMILES with associated QSPRScore — gensmis

A matrix with 372 rows of 2 variables:<dl class='dl-horizontal'>
 <dt>SMILES</dt><dd>SMILES, in string of characters</dd>
 <dt>QSPRScore</dt><dd>generation score, in a.u.</dd>
 ...
</dl>

gensmis: Table of 372 SMILES with associated QSPRScore

Description

Usage

Arguments

Format