QEDはNature Chemistry に報告されている 指標です。
“Quantitative Estimate of Drug-Likeness” (QED)
SIにpipeline pilotのプロトコールがあるのでppがあればさくっとできますが、同様のことをRDKitでも実現できます。
silicos-it のHPに紹介されているBiscu-itを入れるとよいです。インストールはHPにある通りで

$ cd /usr/local/src
$ mv ~/Downloads/biscu-it-*.tar.gz .
$ sudo tar -xvf biscu-it-*.tar.gz
$ cd biscu-it-*

$ python setup.py install


from silicos_it.descriptors import qed
from rdkit import Chem
mols = [m for m in Chem.SDMolSupplier("./hoge.sdf")]
for m in mols:
    print qed.default(m)



Published by iwatobipen

I'm medicinal chemist in mid size of pharmaceutical company. I love chemoinfo, cording, organic synthesis, my family.

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