The Chemistry Development Kit
Protein and nucleic acid validation service
Official git repository for Biopython (originally converted from CVS)
Open-source foundation of the user-sponsored PyMOL molecular visualization system.
Powerful, efficient particle trajectory analysis in scientific Python.
A Python library for structural cheminformatics
A comprehensive library for computational molecular biology
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.
Source code for molecular graphics program UCSF ChimeraX
Application to assign secondary structure to proteins
macromolecular crystallography library and utilities
📐 Symmetry-corrected RMSD in Python
Biomolecular simulation trajectory/data analysis.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Working with molecular structures in pandas DataFrames
📖🔬☕ BioJava is an open-source project dedicated to providing a Java library for processing biological data.
Universal cheminformatics toolkit, utilities and database search tools
An open library for the analysis of molecular dynamics trajectories
MDAnalysis is a Python library to analyze molecular dynamics simulations.
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