Published February 22, 2025
| Version v1
Dataset
Open
Structures and data for minimalistic models of cage-like molecules in "Starship study"
Description
Archives of sqlite .db files containing data of generated structures and their .mol files:
- aa_ligands.zip: the atomistic models of ligands used to determine toy model parameters
- structure_prediction_data.zip: sqlite database with data and structures from structure prediction
- structure_prediction_models.zip: MOL files from structure prediction
- scan_data.zip: sqlite database with data and structures from 2D scans
- scan_structures.zip: MOL files from 2D scans
- cage_molecule_files_XRAYorDFT.zip: MOL files of cages from XRAY or DFT sources used in
atomistic_model_analysis.py
Files
structure_prediction_data.zip
Files
(29.1 MB)
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md5:f8bff625c969459e3a2798ff943160f5
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md5:ad98038c570c1fb4a0d8ad6aba3ff915
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md5:74188b1843407afc3596736a736cd49b
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