InChI to IUPAC name machine learning model
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下载链接：
https://zenodo.org/record/5081158
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资源简介：
This is a machine learning model that predicts IUPAC names from InChI. It was trained on a dump of PubChem's database, and has a transformer encoder-decoder architecture.
Instructions
Requires:
Python >= 3.6
PyTorch == 1.6.0
1. Install OpenNMT-py version 2.0.0:
pip install OpenNMT-py==2.0.0
2. Prepare InChI to be translated by splitting into individual characters separated by whitespace and saving in a text file. You can predict multiple IUPAC names by having one InChI per line (see example.inchi for reference).
3. Perform the prediction with the supplied model file:
onmt_translate --beam_size 10 --length_penalty wu --alpha 1.0 --model inchi2iupac_step_259200.pt --src --max_length 300 --output
创建时间：
2022-01-12
