Python for Cheminformatics

By Jessica Nash1; Ashley Ringer McDonald2

1. Virginia Tech 2. Cal Poly San Luis Obispo

Notebooks demonstrating an introduction to cheminformatics using Python

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Version 1.1 - published on 03 May 2024

doi:10.21981/KQ37-EN38 cite this

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Abstract

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This tool introduces key concepts cheminformatics using the python libraries pandas and rdkit.  

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This resource is a product of the Molecular Sciences Software Institute.  The MolSSI aims to be a worldwide nexus for science, education, and cooperation for the worldwide computational molecular sciences community.  Find out more about the MolSSI on our website at molssi.org.

Cite this work

Researchers should cite this work as follows:

  • Jessica Nash, Ashley Ringer McDonald (2024), "Python for Cheminformatics," https://nanohub.org/resources/molssicheminfo. (DOI: 10.21981/KQ37-EN38).

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Tags

  1. ATE Centers
  2. chemical descriptors
  3. cheminformatics
  4. chemistry
  5. MNT-CURN
  6. MNT-EC
  7. molecular descriptors
  8. MolSSI