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xiaotaw / chembl

Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.
https://xiaotaw.github.io/chembl/
Apache License 2.0
15 stars 6 forks source link

about the file---"structure_files/chembl.smiles" #1

Open zxcvbnmkj opened 1 year ago

zxcvbnmkj commented 1 year ago

I am not majoring in biology or medicine, and I don't quite understand how to find related smiles on ChemBL website. May I ask if you could provide "structure_files/chembl.smiles"? Or give some advice on how to download smiles by myself. Thank you very much!!!! :-)

xiaotaw commented 1 year ago

Here is a way to download data(including SMILES) from ChEMBL:

  1. click search with an empty query screenshot_paintpad_1687065943610

  2. Filter with some conditions, such as

    • only compounds(no targets, assays, documents)
    • only select 'Homo sapiens' in 'Organism'

    and download data in a csv format. A column named 'Canonical SMILES' is just what you want.

screenshot_paintpad_1687065995653