def generate_df_results(molid, importances, dset, feats, model, calibration, lso):
cooccurrences, molids, expids, folds = molecules_coocurrences_df(dset=dset, feats=feats, model=model, lso=lso)
df_losses, folds_df = read_losses(dset=dset,
feats=feats,
model=model,
calibration=calibration,
lso=lso,
also_folds=True)
dico_for_df = defaultdict(dict)
MRDK = ManysourcesDataset(dset).mols()
for other_molid in molids:
if other_molid == molid:
continue
dico_for_df[other_molid] = {'importance': importances[np.where(molids == other_molid)[0][0]],
'cooc_loss': average_loss(molid,
other_molid,
cooccurrences,
molids,
expids,
df_losses),
'smiles': MolToSmiles(MRDK.molid2mol(other_molid))}
df = pd.DataFrame.from_dict(dico_for_df, orient='index')
df.index.names = ['molid']
df['relabsimportance'] = df.importance.abs() / df.importance.abs().sum()
return df[['relabsimportance', 'importance', 'smiles', 'cooc_loss']]
def do_the_job(dset,
feats,
model,
calibration=None,
lso=True,
regression_model=('linreg', LinearRegression),
results_dir=op.join(MANYSOURCES_DATA_ROOT, 'results', 'loss_by_cooc'),
n_jobs=None,
by_source=False):
rm_name, rm_factory = regression_model
results_dir = op.join(results_dir,
'dset=%s' % dset,
'feats=%s' % feats,
'model=%s' % model,
'calibration=%s' % calibration,
'LSO=%r' % lso,
'reg_model=%s' % rm_name,
'bysource=%r' %by_source)
ensure_dir(results_dir)
_, molids, _, _ = molecules_coocurrences_df(dset=dset, feats=feats, model=model, lso=lso)
if n_jobs is None:
n_jobs = cpu_count()
Parallel(n_jobs=n_jobs)(delayed(do_for_one_molid)(calibration,
dset, feats, lso, model,
molid, results_dir, rm_factory, by_source)
for molid in sorted(molids))
def get_X(molid, expids, dset, feats, model, lso=True):
"""
Given a molid and an experiment coordinate, retrieves the matrix of cooccurrences for the folds when the molid
was in test
"""
cooc, molids, _, _ = molecules_coocurrences_df(dset=dset, feats=feats, model=model, lso=lso)
index_of_molid = np.where(molids == molid)[0][0]
col = cooc[:, index_of_molid] # the column on which we put the condition
interesting_Cooc = cooc[col] # the matrix X
# filter out the rows where we had troubles validating the model
X = interesting_Cooc[expids, :]
X = np.array(X, dtype=np.int)
return X
def get_xy(dset, feats, model, lso, y_df):
from manysources.analyses.cooccurrences import molecules_coocurrences_df
# get cooccurrences of compounds, along with the corresponding expids and fold ids as lists
cooc, molids, expids, folds = molecules_coocurrences_df(dset, feats=feats, model=model, lso=lso)
#print coocurrences
#print expids
#print folds
cooccurrences_dict = defaultdict(list)
for i in range(len(cooc)):
cooccurrences_dict[(expids[i], folds[i])] = cooc[i]
expids_in_y = y_df['expid']
folds_in_y = y_df['foldid']
y = np.array(y_df['class1'])
X = []
[X.append(cooccurrences_dict[(expid,foldid)]) for expid,foldid in zip(expids_in_y, folds_in_y)]
X = np.array(X, dtype=np.int)
return X, y
def mcoocs(self):
"""
Returns a multilevel-indexed dataframe of molecules coocurrences in test for each partition train/test.
The dataframe returned by this function has
- a sorted index with two levels (expid, fold)
- a sorted column index, one column per molecule
- boolean values
It would look like this
|----------------------------------------|
| index | data |
|-----------------|----------------------|
| expid | foldid | mol1 | mol2 | ... |
|----------------------------------------|
| 0 | 0 | False | False | ... |
| 1 | 0 | True | False | ... |
| ... | ... | ... | ... | ... |
|----------------------------------------|
:rtype: pandas.DataFrame
"""
mcoocs, molids, expids, folds = molecules_coocurrences_df(
expids=self.expids,
dset=self.dset_id,
feats=self.feats,
model=self.model,
lso=self.lso
)
index = MultiIndex.from_arrays(arrays=(expids, folds))
index.levels[0].name = 'expid'
index.levels[1].name = 'fold'
mcooc_df = pd.DataFrame(data=mcoocs,
index=index,
columns=molids)
return mcooc_df.sort_index(axis=0).sort_index(axis=1)
