Published January 18, 2021
| Version 0.0.4
Software
Open
Chemprop-IR
Description
Software and trained models for the prediction of IR spectra from a SMILES string. Model is trained using a machine learning D-MPNN structure. The model supports the atom types C,H,O,N,Si,S,P,F,Cl,Br,and I a well as the phases gas, liquid, KBr pellet, nujol mull, and CCl4 solution.
Calculated geometries have been added as of v0.0.4. The calculated geometries directory contains GFN2-xtb calculated conformer structures used for the generation of artificial spectra.
Notes
This archive is associated with the GitHub repository https://github.com/gfm-collab/chemprop-IR.
Files
calculated_geometries.zip
Files
(84.6 GB)
| Name | Size | Download all |
|---|---|---|
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md5:311c970685d0eb6f495d6a02eefd7963
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80.8 GB | Preview Download |
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md5:e3b7d31691e0855f6493c98e11be046a
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3.8 GB | Preview Download |
Additional details
Related works
- Is cited by
- Journal article: 10.1021/acs.jcim.1c00055 (DOI)