import qcportal as ptl
client = ptl.FractalClient()
ds = client.get_collection("Dataset", "COMP6 DrugBank")
mols = ds.get_molecules()
mols.shape
(13379, 1)
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().reset_index().groupby(['method','basis']).size().reset_index()
method | basis | 0 | |
---|---|---|---|
0 | b3lyp | def2-tzvp | 1 |
1 | b3lyp-d3m(bj) | def2-tzvp | 1 |
2 | hf | def2-tzvp | 1 |
3 | pbe | def2-tzvp | 1 |
4 | pbe-d3m(bj) | def2-tzvp | 1 |
5 | svwn | def2-tzvp | 1 |
6 | wb97m | def2-tzvp | 1 |
7 | wb97m-d3(bj) | def2-tzvp | 1 |
8 | ωB97x | 6-31g* | 6 |
ds.list_values()
keywords | name | |||||
---|---|---|---|---|---|---|
native | driver | program | method | basis | ||
False | charge | gaussian | ωB97x | 6-31g* | Unknown | CM5 Charges |
6-31g* | Unknown | Hirshfeld Charges | ||||
energy | gaussian | ωB97x | 6-31g* | Unknown | Energy | |
gradient | gaussian | ωB97x | 6-31g* | Unknown | Gradient | |
hirshfeld_dipole | gaussian | ωB97x | 6-31g* | Unknown | Hirshfeld Dipole | |
spin_density | gaussian | ωB97x | 6-31g* | Unknown | Spin Density | |
True | energy | psi4 | b3lyp | def2-tzvp | scf_default | B3LYP/def2-tzvp |
b3lyp-d3m(bj) | def2-tzvp | scf_default | B3LYP-D3M(BJ)/def2-tzvp | |||
hf | def2-tzvp | scf_default | HF/def2-tzvp | |||
pbe | def2-tzvp | scf_default | PBE/def2-tzvp | |||
pbe-d3m(bj) | def2-tzvp | scf_default | PBE-D3M(BJ)/def2-tzvp | |||
svwn | def2-tzvp | scf_default | SVWN/def2-tzvp | |||
wb97m | def2-tzvp | scf_default | WB97M/def2-tzvp | |||
wb97m-d3(bj) | def2-tzvp | scf_default | WB97M-D3(BJ)/def2-tzvp |
val = ds.get_values(method='ωB97x')
val.columns
Index(['CM5 Charges', 'Hirshfeld Charges', 'Energy', 'Gradient', 'Hirshfeld Dipole', 'Spin Density'], dtype='object')
energy = val['Energy']
mols['molecule'][0].show()
_ColormakerRegistry()
NGLWidget()
energy[0]
-636107.9519541461
mols['molecule'][1].show()
NGLWidget()
energy[1]
-558044.7290289854
ds.list_records()
driver | program | method | basis | keywords | name | |
---|---|---|---|---|---|---|
0 | energy | psi4 | hf | def2-tzvp | scf_default | HF/def2-tzvp |
1 | energy | psi4 | svwn | def2-tzvp | scf_default | SVWN/def2-tzvp |
3 | energy | psi4 | pbe | def2-tzvp | scf_default | PBE/def2-tzvp |
5 | energy | psi4 | b3lyp | def2-tzvp | scf_default | B3LYP/def2-tzvp |
7 | energy | psi4 | wb97m | def2-tzvp | scf_default | WB97M/def2-tzvp |
8 | energy | psi4 | pbe-d3m(bj) | def2-tzvp | scf_default | PBE-D3M(BJ)/def2-tzvp |
9 | energy | psi4 | b3lyp-d3m(bj) | def2-tzvp | scf_default | B3LYP-D3M(BJ)/def2-tzvp |
10 | energy | psi4 | wb97m-d3(bj) | def2-tzvp | scf_default | WB97M-D3(BJ)/def2-tzvp |