Published January 18, 2021
| Version 0.0.3
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.
Notes
This archive is associated with the GitHub repository https://github.com/gfm-collab/chemprop-IR.
Files
chemprop-IR_Zenodo_v0.0.3.zip
Files
(3.8 GB)
| Name | Size | Download all |
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md5:e3b7d31691e0855f6493c98e11be046a
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3.8 GB | Preview Download |