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Published January 18, 2021 | Version 0.0.2
Software Open

Chemprop-IR

Authors/Creators

  • 1. MIT

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_v0.0.2.zip

Files (3.3 GB)

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