Deepchem 1.3 docker and conda (82243b45) · Commits · 钟慕尧 / deepchem

README.md

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		@@ -68,7 +68,7 @@ via this installation procedure.

		### Easy Install via Conda
		```bash
		conda install -c deepchem -c rdkit -c conda-forge -c omnia deepchem=1.2.0
		conda install -c deepchem -c rdkit -c conda-forge -c omnia deepchem=1.3.0
		```

		### Installing Dependencies Manually

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		package:
		name: {{ environ.get('package_name', 'deepchem') }}
		version: "1.2.0"
		version: "1.3.0"

		source:
		git_url: https://github.com/deepchem/deepchem.git
		git_tag: 1.2.0
		git_tag: 1.3.0

		build:
		number: 0
		@@ -22,8 +22,9 @@ requirements:
		- python {{ environ.get('python_version', '3.5') }}
		- pdbfixer ==1.4
		- rdkit ==2017.03.1
		- mdtraj
		- joblib
		- icu ==56.1
		- mdtraj ==1.8.0
		- joblib ==0.11
		- scikit-learn ==0.18.1
		- keras ==1.2.2
		- networkx ==1.11
		@@ -31,9 +32,10 @@ requirements:
		- pillow ==4.2.1
		- pandas ==0.19.2
		- {{ environ.get('tensorflow_enabled','tensorflow') }} ==1.3.0
		- nose
		- nose-timer
		- nose ==1.3.7
		- nose-timer ==0.7.0
		- flaky ==3.3.0
		- zlib ==1.2.11


		test:

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		@@ -22,7 +22,7 @@ conda create -y --name $envname python=$python_version
		source activate $envname
		conda install -y -q -c omnia pdbfixer=1.4
		conda install -y -q -c rdkit rdkit=2017.03.3
		conda install -y -q -c conda-forge icu=56
		conda install -y -q -c conda-forge icu=56.1
		conda install -y -q -c conda-forge joblib=0.11
		conda install -y -q -c conda-forge six=1.10.0
		conda install -y -q -c conda-forge mdtraj=1.8.0