Uploaded May 2025 | Updated September 2026, 3 weeks ago
Learn how to import, visualize, and partition large molecular data sets using their molecular properties. Building on a previous video that explored analyzing molecular structures individually using SMILES strings, this demonstration covers automating the handling of extensive data sets.
In the era of generative AI and big data, imagine having a database with thousands or millions of small molecules. This demonstration will show you how to leverage MATLAB® to efficiently load these databases, perform complex searches, and instantly visualize any molecule within them. You’ll learn how to draw any molecule using its row number and partition the database into sub-databases based on water solubility (LogS) and lipophilicity (LogP) values.
This tutorial is designed to streamline your workflow and enhance your ability to manage and analyze large-scale molecular data efficiently.
Related Resources:
- Download and try the MATLAB Live Script example on GitHub:
github.com/mathworks/Chemistry-Import-Visualize-and-Partition-Molecular-Datasets
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Learn more about MATLAB: goo.gl/8QV7ZZ
Learn more about Simulink: goo.gl/nqnbLe
See what's new in MATLAB and Simulink: goo.gl/pgGtod
© 2025 The MathWorks, Inc. MATLAB and Simulink are registered trademarks of The MathWorks, Inc.
See mathworks.com/trademarks for a list of additional trademarks. Other product or brand names may be trademarks or registered trademarks of their respective holders.
Learn how to import, visualize, and partition large molecular data sets using their molecular properties. Building on a previous video that explored analyzing molecular structures individually using SMILES strings, this demonstration covers automating the handling of extensive data sets.
In the era of generative AI and big data, imagine having a database with thousands or millions of small molecules. This demonstration will show you how to leverage MATLAB® to efficiently load these databases, perform complex searches, and instantly visualize any molecule within them. You’ll learn how to draw any molecule using its row number and partition the database into sub-databases based on water solubility (LogS) and lipophilicity (LogP) values.
This tutorial is designed to streamline your workflow and enhance your ability to manage and analyze large-scale molecular data efficiently.
Related Resources:
- Download and try the MATLAB Live Script example on GitHub:
github.com/mathworks/Chemistry-Import-Visualize-and-Partition-Molecular-Datasets
--------------------------------------------------------------------------------------------------------
Get a free product trial: goo.gl/ZHFb5u
Learn more about MATLAB: goo.gl/8QV7ZZ
Learn more about Simulink: goo.gl/nqnbLe
See what's new in MATLAB and Simulink: goo.gl/pgGtod
© 2025 The MathWorks, Inc. MATLAB and Simulink are registered trademarks of The MathWorks, Inc.
See mathworks.com/trademarks for a list of additional trademarks. Other product or brand names may be trademarks or registered trademarks of their respective holders.
