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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2020
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| 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 |