Read maestro format file from RDKit

RDKitter knows that Schrodinger contributes RDKit I think.

Schrodinger provides many computational tools for drug discovery, that is not only GUI tool but also python API. Many tool can call from python and also RDKit. And RDKit can read maestro file vise versa.
It is easy to do it like reading SDFiles.
I am writing the blog post on my personal PC and I do not have schrodinger software’s license. So I got test files from schrodingers github repository.

On ipython notebook

from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem import rdmolfiles
from rdkit.Chem.Draw import rdDepictor
from rdkit.Chem.Draw import IPythonConsole
from rdkit import rdBase
import gzip

Read mols from mae format.

maemols = rdmolfiles.MaeMolSupplier("test.mae")
mols = [m for m in maemols]

Read mols form maegz

maemols2 = rdmolfiles.MaeMolSupplier("test2.maegz"))
mols2 = [m for m in maemols2]

Both cases work fine.
If user want to integrate rdkit and schrodinger tools, the method will be useful.
Note book uploaded my github repo.

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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