PDBe CCDUtils: an RDKit-based toolkit for handling and analysing small molecules in the Protein Data Bank

PDBe CCDUtils: an RDKit-based toolkit for handling and analysing small molecules in the Protein Data Bank

Abstract While the Protein Data Bank (PDB) contains a wealth of structural information on ligands bound to macromolecules, their analysis can be challenging due to the large amount and diversity of data. Here, we present PDBe CCDUtils, a versatile toolkit for processing and analysing small molecules...

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Bibliographic Details
Main Authors: Ibrahim Roshan Kunnakkattu, Preeti Choudhary, Lukas Pravda, Nurul Nadzirin, Oliver S. Smart, Qi Yuan, Stephen Anyango, Sreenath Nair, Mihaly Varadi, Sameer Velankar
Format: Article
Language:English
Published: BMC 2023-12-01
Series:Journal of Cheminformatics
Subjects:
PDB
RDKit
Ligand
Protein structure
Python
CCD
Online Access:https://doi.org/10.1186/s13321-023-00786-w

Internet

https://doi.org/10.1186/s13321-023-00786-w

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