trainedSMI

A dataset containing SMILES of 5,000 compounds from PubChem

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

trainedSMI function

A character vector with 5,000 rows of 1 variable:<dl class="dl-horizontal">
 ...
</dl>

Format

List of 5,000 SMILES used for training the n-grams model — trainedSMI

A character vector with 5,000 rows of 1 variable:<dl class='dl-horizontal'>
 ...
</dl>

trainedSMI: List of 5,000 SMILES used for training the n-grams model

Description

Usage

Arguments

Format