def test_empty_mol_list(setup_teardown):
with pytest.raises(ValueError):
drg = Dragon()
# print(drg, drg.getattr())
df = drg.represent(mol_list=[],
output_directory=setup_teardown,
dropna=False)
def test_v7_molFile_exception(data_path, setup_teardown):
with pytest.raises(ValueError):
drg = Dragon(molFile=[])
drg.script_wizard(script='new', output_directory=setup_teardown)
def test_v7_molinput_exception(setup_teardown):
with pytest.raises(ValueError):
drg = Dragon(molInput='stdin')
drg.script_wizard(script='new', output_directory=setup_teardown)
def test_v7_blocks_exception(setup_teardown):
with pytest.raises(ValueError):
drg = Dragon(blocks=list(range(2, 32)))
drg.script_wizard(script='new', output_directory=setup_teardown)
def test_v7_weights_exception(setup_teardown):
with pytest.raises(ValueError):
drg = Dragon(Weights=['a'])
drg.script_wizard(script='new', output_directory=setup_teardown)
def test_new_script_v7(setup_teardown):
# test script exists
drg = Dragon()
drg.script_wizard(script='new', output_directory=setup_teardown)
assert os.path.exists(os.path.join(drg.output_directory, 'Dragon_script.drs')) == 1
drg.printout()
def test_existing_script_exception(data_path, setup_teardown):
with pytest.warns(RuntimeWarning):
with pytest.raises(ValueError):
drg = Dragon()
drg.script_wizard(script=os.path.join(data_path, 'Dragon_script_broken.drs'), output_directory=setup_teardown)
def test_blocks_exception(setup_teardown, chemml_molecule_list):
with pytest.raises(ValueError):
drg = Dragon(blocks=list(range(2, 32)))
df = drg.represent(mol_list=chemml_molecule_list,
output_directory=setup_teardown)
def test_new_script_v8():
with pytest.raises(ValueError):
drg = Dragon(version=8)
def test_run(setup_teardown):
with pytest.raises(ImportError):
drg = Dragon(version=6, blocks=list(range(1, 30)))
drg.script_wizard(script='new', output_directory=setup_teardown)
drg.run()
###### DRAGON TRIAL ######
import pandas as pd
from chemml.chem import Dragon
import numpy as np
#df=pd.read_csv('energy.csv')
#l=df['index'].tolist()
#print min(l)
#print max(l)
#m={j+1:{'file':'dragon_trial1/Li1_Opt_C%i.mol2'%i} for i,j in zip(l,range(len(l)))}
m='Li1_Opt_C1.mol2'
#print m
model = Dragon(version=7, blocks = range(1,31), molFile = m, molInput='file')
model.script_wizard(script='new', output_directory='./')
model.run()
print (model.data_path)
df_path = model.data_path
print (df_path)
#df = pd.read_csv(df_path,delimiter='\t', engine='python')
#df = df.drop(['No.','NAME'],axis=1)
#df = df.loc[:, (df != df.ix[0]).any()]
#df1= df.replace(to_replace='nan',value=np.nan)
#df1=df1.replace(to_replace='na',value=np.nan)
#df1.dropna(axis=1,inplace=True)
#df1.to_csv('final_energy.csv',header=True)
def test_dragon_df(setup_teardown, chemml_molecule_list):
drg = Dragon()
df = drg.represent(mol_list=chemml_molecule_list,
output_directory=setup_teardown)
assert df.shape[0] == 4
def test_input_list(setup_teardown):
with pytest.raises(ValueError):
drg = Dragon()
df = drg.represent(mol_list=['CC'], output_directory=setup_teardown)
def test_new_script_v6(setup_teardown):
# test script exists
drg = Dragon(version=6, blocks=list(range(1,30)))
drg.script_wizard(script='new', output_directory=setup_teardown)
assert os.path.exists(os.path.join(drg.output_directory, 'Dragon_script.drs')) == 1
def test_existing_script(data_path, setup_teardown):
drg = Dragon()
drg.script_wizard(script=os.path.join(data_path, 'Dragon_script.drs'), output_directory=setup_teardown)
def test_v6_molFile_exception(setup_teardown):
with pytest.raises(ValueError):
drg = Dragon(version=6, blocks=list(range(1,30)), molFile=[])
drg.script_wizard(script='new', output_directory=setup_teardown)
def test_weights_exception(setup_teardown, chemml_molecule_list):
with pytest.raises(ValueError):
drg = Dragon(Weights=['a'])
df = drg.represent(mol_list=chemml_molecule_list,
output_directory=setup_teardown)