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spyrmsd: symmetry-corrected RMSD calculations in Python

Root mean square displacement (RMSD) calculations play a fundamental role in the comparison of different conformers of the same ligand. This is particularly important in the evaluation of protein-ligand docking, where different ligand poses are generated by docking software and their quality is usua...

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Detalles Bibliográficos
Autores principales: Meli, Rocco, Biggin, Philip C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7457508/
https://www.ncbi.nlm.nih.gov/pubmed/33431033
http://dx.doi.org/10.1186/s13321-020-00455-2