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