Cleanup. (653314c2) · Commits · 钟慕尧 / deepchem

deepchem/featurizers/nnscore_utils.py

+0 −7

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		@@ -48,8 +48,6 @@ def pdbqt_to_pdb(input_file, output_directory):
		"""
		basename = os.path.basename(input_file).split(".")[0]
		pdb_output = os.path.join(output_directory, basename + ".pdb")
		print "About to write to"
		print pdb_output
		with open(pdb_output, "wb") as outfile:
		obabel_command = ["obabel", "-ipdbqt", input_file, "-opdb"]
		subprocess.Popen(obabel_command, stdout=outfile).wait()
		@@ -79,11 +77,6 @@ def hydrogenate_and_compute_partial_charges(input_file, input_format,
		"""
		basename = os.path.basename(input_file).split(".")[0]

		#if hyd_output is None:
		# hyd_output = os.path.join(output_directory, basename + "_hyd.pdb")
		#if pdbqt_output is None:
		# pdbqt_output = os.path.join(output_directory, basename + "_hyd.pdbqt")

		if verbose:
		print "Create pdb with hydrogens added"
		hyd_conversion = openbabel.OBConversion()

+1 −1

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		@@ -51,7 +51,7 @@ test:
		- deepchem

		commands:
		#- nosetests -v deepchem
		- nosetests -v deepchem

		about:
		home: https://github.com/pandegroup/deepchem

deleted100644 → 0

+0 −16

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		sudo apt-get update
		wget http://repo.continuum.io/archive/Anaconda2-2.4.1-Linux-x86_64.sh -O anaconda.sh;
		bash anaconda.sh -b -p $HOME/anaconda
		export PATH="$HOME/anaconda/bin:$PATH"
		hash -r
		conda config --set always_yes yes
		conda config --add channels http://conda.binstar.org/omnia
		conda update -q conda
		conda info -a
		conda install pandas
		conda install -c omnia rdkit
		conda install -c omnia openbabel
		conda install joblib
		conda install -c omnia theano
		conda install -c omnia keras
		python setup.py install