Published January 18, 2021
| Version 0.0.1
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.zip
Files
(3.3 GB)
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md5:ea45a1482a24d08ab6539b155e7535a0
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