Quantum Chemistry data of drug bank #QCportal #Quantum_Chemistry

I’m still learning QCArchive. I posted qcportal with reaction dataset. And today I tried to retrieve of drug bank from qcportal. QCportal provides not only calculated numeric data but also 3D mol view by using py3Dmol.

OK let’s go to code. get_molecule method provides many data from qcportal web server.

import qcportal as ptl
client = ptl.FractalClient()
ds = client.get_collection("Dataset", "COMP6 DrugBank")
mols = ds.get_molecules()
mols.shape
> (13379, 1)

What kinds of data in the dataset? It is easy to do it, just call some methods.

ds.list_values().reset_index()['method'].unique()
> array(['ωB97x', 'b3lyp', 'b3lyp-d3m(bj)', 'hf', 'pbe', 'pbe-d3m(bj)',
       'svwn', 'wb97m', 'wb97m-d3(bj)'], dtype=object)
ds.list_values().reset_index()['basis'].unique()
> array(['6-31g*', 'def2-tzvp'], dtype=object)

ds.list_values()

This dataset has not only data from psi4 but also gaussian!.

I got data from method=’wB97x’

val = ds.get_values(method='ωB97x')
val.columns
> Index(['CM5 Charges', 'Hirshfeld Charges', 'Energy', 'Gradient',
       'Hirshfeld Dipole', 'Spin Density'],
      dtype='object')

I got energy from the data and visualize molecules.

energy = val['Energy']
mols['molecule'][0].show()
energy[0]
> -636107.9519541461

Py3Dmol works very well. I could get QC energy of molecule in drug bank and could render molecule as 3D object.

It is very cool!

My whole code is uploaded following URL.

Have a nice week end! ;)

https://nbviewer.jupyter.org/github/iwatobipen/playground/blob/master/drug_bank.ipynb

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