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

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 from the...

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Bibliographic Details
Published in:	Journal of cheminformatics Vol. 15; no. 1; pp. 117 - 11
Main Authors:	Kunnakkattu, Ibrahim Roshan, Choudhary, Preeti, Pravda, Lukas, Nadzirin, Nurul, Smart, Oliver S., Yuan, Qi, Anyango, Stephen, Nair, Sreenath, Varadi, Mihaly, Velankar, Sameer
Format:	Journal Article
Language:	English
Published:	Cham Springer International Publishing 02.12.2023 BioMed Central Ltd Springer Nature B.V BMC
Subjects:	Annotations Banks (Finance) Bioinformatics CCD Chemistry Chemistry and Materials Science Computational Biology/Bioinformatics Computational chemistry Computer Applications in Chemistry Data banks Dictionaries Documentation and Information in Chemistry Informatics Ligand Ligands Macromolecules Molecular structure PDB Peptides Physicochemical properties Protein structure Proteins Python RDKit Software Theoretical and Computational Chemistry Toolkits PRD Ligand CCD BIRD RDKit CLC PDBx/mmCIF Protein structure Covalently Linked Components PDB Python
ISSN:	1758-2946, 1758-2946
Online Access:	Get full text
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