generate_descriptors_from_sdf

This function reads an SDF (Structure Data File) containing molecular structures and calculates molecular descriptors for each molecule.

Quantitative Structure-Activity Relationship (QSAR) modeling is a valuable tool in computational chemistry and drug design, where it aims to predict the activity or property of chemical compounds based on their molecular structure. In this vignette, we present the 'rQSAR' package, which provides functions for variable selection and QSAR modeling using Multiple Linear Regression (MLR), Partial Least Squares (PLS), and Random Forest algorithms.

Oche Ambrose George

rQSAR

QSAR Modeling with Multiple Algorithms: MLR, PLS, and Random
Forest

generate_descriptors_from_sdf function

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Generate Molecular Descriptors from SDF File — generate_descriptors_from_sdf

generate_descriptors_from_sdf: Generate Molecular Descriptors from SDF File

Description

Usage

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