Merge pull request #544 from cxhernandez/tensorgraph-estimator (f8eda94c) · Commits · 钟慕尧 / deepchem

deepchem/models/models.py

+3 −2

Original line number	Diff line number	Diff line
		@@ -16,6 +16,7 @@ import joblib
		import os
		import tempfile
		import sklearn
		from sklearn.base import BaseEstimator

		from deepchem.data import Dataset, pad_features
		from deepchem.trans import undo_transforms
		@@ -25,7 +26,7 @@ from deepchem.utils.save import log
		from deepchem.utils.evaluate import Evaluator


		class Model(object):
		class Model(BaseEstimator):
		"""
		Abstract base class for different ML models.
		"""

+6 −0

Original line number	Diff line number	Diff line
		@@ -217,6 +217,12 @@ class TestAPI(unittest.TestCase):

		model = dc.models.TensorGraphMultiTaskClassifier(len(tasks), n_features)

		# Test Parameter getting and setting
		param, value = 'weight_decay_penalty_type', 'l2'
		assert model.get_params()[param] is None
		model.set_params(**{param: value})
		assert model.get_params()[param] == value

		# Fit trained model
		model.fit(train_dataset)
		model.save()

+9 −8

Original line number	Diff line number	Diff line
		package:
		name: deepchem
		version: "0.0.4"
		version: {{ GIT_DESCRIBE_TAG }}

		source:
		git_url: https://github.com/pandegroup/deepchem/
		git_tag: 0.0.4
		path: ../../

		build:
		number: 0
		skip:
		- [osx or win]
		- [py3k]


		requirements:
		@@ -21,10 +19,10 @@ requirements:
		- scipy
		- pandas
		- scikit-learn
		- networkx
		- tensorflow
		- keras
		- theano ==0.7.2
		- rdkit
		- openbabel
		- joblib
		- pbr
		- h5py
		@@ -36,10 +34,13 @@ requirements:
		- scipy
		- pandas
		- scikit-learn
		- networkx
		- tensorflow
		- py-xgboost
		- keras
		- theano ==0.7.2
		- rdkit
		- openbabel
		- mdtraj
		- pdbfixer
		- joblib
		- pbr
		- h5py