STS

codes for membrane transporter paper:

1. model_training_*.py are codes for parameter tuning in a server.
2. all the tables and figs can be reproduced via jupyter notebooks.
3. Regarding the raw feature extraction pipeline, these codes and data are provided upon request.
4. iterstrat.py is the implementation of iterative stratification.

Dependencies:

1. alabaster==0.7.12
2. anaconda-client==1.7.2
3. anaconda-navigator==1.9.7
4. anaconda-project==0.8.3
5. arff==0.9
6. asn1crypto==0.24.0
7. astroid==2.2.5
8. astropy==3.2.1
9. atomicwrites==1.3.0
10. attrs==19.1.0
11. Babel==2.7.0
12. backcall==0.1.0
13. backports.functools-lru-cache==1.5
14. backports.os==0.1.1
15. backports.shutil-get-terminal-size==1.0.0
16. backports.tempfile==1.0
17. backports.weakref==1.0.post1
18. beautifulsoup4==4.7.1
19. bitarray==0.9.3
20. bkcharts==0.2
21. bleach==3.1.0
22. bokeh==1.2.0
23. boto==2.49.0
24. boto3==1.9.220
25. botocore==1.12.220
26. Bottleneck==1.2.1
27. certifi==2019.6.16
28. cffi==1.12.3
29. chardet==3.0.4
30. Click==7.0
31. cloudpickle==1.2.1
32. clyent==1.2.2
33. colorama==0.4.1
34. comtypes==1.1.7
35. conda==4.7.10
36. conda-build==3.18.8
37. conda-package-handling==1.3.11
38. conda-verify==3.4.2
39. contextlib2==0.5.5
40. cryptography==2.7
41. cycler==0.10.0
42. Cython==0.29.12
43. cytoolz==0.10.0
44. dask==2.1.0
45. decorator==4.4.0
46. defusedxml==0.6.0
47. distributed==2.1.0
48. docutils==0.14
49. entrypoints==0.3
50. et-xmlfile==1.0.1
51. fastcache==1.1.0
52. filelock==3.0.12
53. Flask==1.1.1
54. future==0.17.1
55. gensim==3.8.0
56. gevent==1.4.0
57. glob2==0.7
58. greenlet==0.4.15
59. h5py==2.9.0
60. heapdict==1.0.0
61. html5lib==1.0.1
62. idna==2.8
63. imageio==2.5.0
64. imagesize==1.1.0
65. importlib-metadata==0.17
66. ipykernel==5.1.1
67. ipython==7.6.1
68. ipython-genutils==0.2.0
69. ipywidgets==7.5.0
70. isort==4.3.21
71. itsdangerous==1.1.0
72. jdcal==1.4.1
73. jedi==0.13.3
74. Jinja2==2.10.1
75. jmespath==0.9.4
76. joblib==0.13.2
77. json5==0.8.4
78. jsonschema==3.0.1
79. jupyter==1.0.0
80. jupyter-client==5.3.1
81. jupyter-console==6.0.0
82. jupyter-core==4.5.0
83. jupyterlab==1.0.2
84. jupyterlab-server==1.0.0
85. keyring==18.0.0
86. kiwisolver==1.1.0
87. lazy-object-proxy==1.4.1
88. libarchive-c==2.8
89. lightgbm==2.2.3
90. llvmlite==0.29.0
91. locket==0.2.0
92. lxml==4.3.4
93. MarkupSafe==1.1.1
94. matplotlib==3.1.0
95. mccabe==0.6.1
96. menuinst==1.4.16
97. mistune==0.8.4
98. mkl-fft==1.0.12
99. mkl-random==1.0.2
100. mkl-service==2.0.2
101. mlxtend==0.17.0
102. mock==3.0.5
103. mol2vec==0.1
104. MolVS==0.1.1
105. more-itertools==7.0.0
106. mpmath==1.1.0
107. msgpack==0.6.1
108. multipledispatch==0.6.0
109. navigator-updater==0.2.1
110. nbconvert==5.5.0
111. nbformat==4.4.0
112. networkx==2.3
113. nltk==3.4.4
114. nose==1.3.7
115. notebook==6.0.0
116. numba==0.44.1
117. numexpr==2.6.9
118. numpy==1.16.4
119. numpydoc==0.9.1
120. olefile==0.46
121. openpyxl==2.6.2
122. packaging==19.0
123. pandas==0.24.2
124. pandocfilters==1.4.2
125. parso==0.5.0
126. partd==1.0.0
127. path.py==12.0.1
128. pathlib2==2.3.4
129. patsy==0.5.1
130. pep8==1.7.1
131. pickleshare==0.7.5
132. Pillow==6.1.0
133. pkginfo==1.5.0.1
134. pluggy==0.12.0
135. ply==3.11
136. prometheus-client==0.7.1
137. prompt-toolkit==2.0.9
138. psutil==5.6.3
139. py==1.8.0
140. pycairo==1.18.1
141. pycodestyle==2.5.0
142. pycosat==0.6.3
143. pycparser==2.19
144. pycrypto==2.6.1
145. pycurl==7.43.0.3
146. pyflakes==2.1.1
147. Pygments==2.4.2
148. pylint==2.3.1
149. pyodbc==4.0.26
150. pyOpenSSL==19.0.0
151. pyparsing==2.4.0
152. pyreadline==2.1
153. pyrsistent==0.14.11
154. PySocks==1.7.0
155. pytest==5.0.1
156. pytest-arraydiff==0.3
157. pytest-astropy==0.5.0
158. pytest-doctestplus==0.3.0
159. pytest-openfiles==0.3.2
160. pytest-remotedata==0.3.1
161. python-dateutil==2.8.0
162. python-louvain==0.13
163. pytz==2019.1
164. PyWavelets==1.0.3
165. pywin32==223
166. pywinpty==0.5.5
167. PyYAML==5.1.1
168. pyzmq==18.0.0
169. QtAwesome==0.5.7
170. qtconsole==4.5.1
171. QtPy==1.8.0
172. requests==2.22.0
173. rope==0.14.0
174. ruamel-yaml==0.15.46
175. s3transfer==0.2.1
176. scikit-image==0.15.0
177. scikit-learn==0.20.3
178. scikit-multilearn==0.2.0
179. scipy==1.2.1
180. seaborn==0.9.0
181. Send2Trash==1.5.0
182. simplegeneric==0.8.1
183. singledispatch==3.4.0.3
184. six==1.12.0
185. smart-open==1.8.4
186. snowballstemmer==1.9.0
187. sortedcollections==1.1.2
188. sortedcontainers==2.1.0
189. soupsieve==1.8
190. Sphinx==2.1.2
191. sphinxcontrib-applehelp==1.0.1
192. sphinxcontrib-devhelp==1.0.1
193. sphinxcontrib-htmlhelp==1.0.2
194. sphinxcontrib-jsmath==1.0.1
195. sphinxcontrib-qthelp==1.0.2
196. sphinxcontrib-serializinghtml==1.1.3
197. sphinxcontrib-websupport==1.1.2
198. spyder==3.3.6
199. spyder-kernels==0.5.1
200. SQLAlchemy==1.3.5
201. statsmodels==0.10.0
202. sympy==1.4
203. tables==3.5.2
204. tblib==1.4.0
205. terminado==0.8.2
206. testpath==0.4.2
207. toolz==0.10.0
208. tornado==6.0.3
209. tqdm==4.32.1
210. traitlets==4.3.2
211. unicodecsv==0.14.1
212. urllib3==1.24.2
213. wcwidth==0.1.7
214. webencodings==0.5.1
215. Werkzeug==0.15.4
216. widgetsnbextension==3.5.0
217. win-inet-pton==1.1.0
218. win-unicode-console==0.5
219. wincertstore==0.2
220. wrapt==1.11.2
221. xgboost==0.90
222. xlrd==1.2.0
223. XlsxWriter==1.1.8
224. xlwings==0.15.8
225. xlwt==1.3.0
226. zict==1.0.0
227. zipp==0.5.1