predictions

A list containing two matrices of predicted internal energy E and HOMO-LUMO gap
for 500 SMILES from linear and random forest models respectively

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

predictions function

A list with two matrices of 500 rows of 2 variables:<dl class="dl-horizontal">
 ...
</dl>

Format

List of predictions associated to the internal energy E and HOMO-LUMO gap
of 500 SMILES — predictions

A list with two matrices of 500 rows of 2 variables:<dl class='dl-horizontal'>
 ...
</dl>

predictions: List of predictions associated to the internal energy E and HOMO-LUMO gap of 500 SMILES

Description

Usage

Arguments

Format