This library tackles the construction and efficient execution of computational chemistry workflows
OTHER License
Small scale machine learning projects to understand the core concepts . Give a Star 🌟If it helps ...
Learning Protein-Ligand Affinity with Atomic Environment Vectors
Molecular Processing Made Easy.
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QM-based enzyme model generation and validation.
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A collection of tools designed for the automatic construction, and subsequent analysis, of chemic...
📐 Symmetry-corrected RMSD in Python
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