Published January 13, 2025
| Version v2
Dataset
Open
spec2struct resources
-
1.
Helmholtz-Zentrum Berlin für Materialien und Energie
-
2.
Friedrich Schiller University Jena
- 3. Center for Energy and Environmental Chemistry Jena (CEEC)
Description
Unzip the files with this command
tar -xvzf molbind.tar.gzThis is the supplementary information for the spec2struct pipeline that has been built using the MoleculeBind framework.
The source code for MoleculeBind can be found at src/ and also on GitHub, while the scripts for spec2struct can be found at experiments/structure_elucidation/*.
Files
Files
(17.2 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:67fd24d7f359de3712f50e3947da8c8f
|
17.2 GB | Download |
Additional details
Identifiers
Dates
- Available
-
2024-11-22Available
Software
- Repository URL
- https://github.com/lamalab-org/MoleculeBind
- Programming language
- Python
- Development Status
- Active