crystallographic-information-file

Here are 2 public repositories matching this topic...

Chung-Research-Group / CoRE-MOF-Tools

A workflow to create computation-ready metal-organic framework database.

workflow database computational-chemistry feature-engineering experimental-data metal-organic-frameworks material-informatics computational-materials-science crystallographic-information-file

Updated Jul 28, 2025
Python

sanchisivan / Rkmeans

Star

Shiny app for structural clustering of molecules based on RMSD and k-means. It allows users to upload .cif or .pdb files, explore MDS plots, and download representative structures from each cluster. Born from the need to cluster AlphaFold 3 output structures. Includes .cif/.pdb file converter

converters cif pdb-files k-means-clustering alphafold3 crystallographic-information-file

Updated Jul 28, 2025
R

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