The Chemistry Development Kit
Open-source foundation of the user-sponsored PyMOL molecular visualization system.
Protein and nucleic acid validation service
A Python library for structural cheminformatics
Official git repository for Biopython (originally converted from CVS)
A comprehensive library for computational molecular biology
Powerful, efficient particle trajectory analysis in scientific Python.
A package to identify matched molecular pairs and use them to predict property changes.
A dependency-free cross-platform swiss army knife for PDB files.
Application to assign secondary structure to proteins
Source code for molecular graphics program UCSF ChimeraX
📐 Symmetry-corrected RMSD in Python
macromolecular crystallography library and utilities
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Biomolecular simulation trajectory/data analysis.
📖🔬☕ BioJava is an open-source project dedicated to providing a Java library for processing biological data.
Working with molecular structures in pandas DataFrames
Computational Crystallography Toolbox
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Plausibility checks for generated molecule poses.
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