-
Notifications
You must be signed in to change notification settings - Fork 24
/
environment.yml
191 lines (190 loc) · 4.87 KB
/
environment.yml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
name: DEG
channels:
- rdkit
- pytorch
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- blas=1.0=mkl
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2021.10.26=h06a4308_2
- cairo=1.16.0=hf32fb01_1
- certifi=2021.5.30=py36h06a4308_0
- dataclasses=0.8=pyh4f3eec9_6
- fontconfig=2.13.1=h6c09931_0
- freetype=2.11.0=h70c0345_0
- glib=2.69.1=h5202010_0
- gmp=6.2.1=h2531618_2
- gnutls=3.6.15=he1e5248_0
- icu=58.2=he6710b0_3
- intel-openmp=2020.2=254
- joblib=1.0.1=pyhd3eb1b0_0
- jpeg=9d=h7f8727e_0
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.35.1=h7274673_9
- libboost=1.65.1=habcd387_4
- libffi=3.3=he6710b0_2
- libgcc-ng=9.1.0=hdf63c60_0
- libgfortran-ng=7.3.0=hdf63c60_0
- libiconv=1.15=h63c8f33_5
- libidn2=2.3.2=h7f8727e_0
- libpng=1.6.37=hbc83047_0
- libstdcxx-ng=9.1.0=hdf63c60_0
- libtasn1=4.16.0=h27cfd23_0
- libtiff=4.2.0=h85742a9_0
- libunistring=0.9.10=h27cfd23_0
- libuuid=1.0.3=h7f8727e_2
- libuv=1.40.0=h7b6447c_0
- libwebp-base=1.2.0=h27cfd23_0
- libxcb=1.14=h7b6447c_0
- libxml2=2.9.10=hb55368b_3
- lz4-c=1.9.3=h295c915_1
- mkl=2020.2=256
- mkl-service=2.3.0=py36he8ac12f_0
- mkl_fft=1.2.0=py36h23d657b_0
- mkl_random=1.1.1=py36h0573a6f_0
- ncurses=6.3=h7f8727e_2
- nettle=3.7.3=hbbd107a_1
- numpy=1.16.2=py36h7e9f1db_0
- numpy-base=1.16.2=py36hde5b4d6_0
- olefile=0.46=pyhd3eb1b0_0
- openh264=2.1.0=hd408876_0
- openjpeg=2.4.0=h3ad879b_0
- openssl=1.1.1l=h7f8727e_0
- pandas=0.23.4=py36h04863e7_0
- pcre=8.45=h295c915_0
- pillow=8.3.1=py36h2c7a002_0
- pip=21.2.2=py36h06a4308_0
- pixman=0.40.0=h7f8727e_1
- py-boost=1.65.1=py36hf484d3e_4
- python=3.6.13=h12debd9_1
- python-dateutil=2.8.2=pyhd3eb1b0_0
- pytz=2021.3=pyhd3eb1b0_0
- readline=8.1=h27cfd23_0
- scikit-learn=0.23.2=py36h0573a6f_0
- scipy=1.2.1=py36h7c811a0_0
- setuptools=58.0.4=py36h06a4308_0
- six=1.16.0=pyhd3eb1b0_0
- sqlite=3.36.0=hc218d9a_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.11=h1ccaba5_0
- typing_extensions=3.10.0.2=pyh06a4308_0
- wheel=0.37.0=pyhd3eb1b0_1
- xz=5.2.5=h7b6447c_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.4.9=haebb681_0
- cpuonly=2.0=0
- ffmpeg=4.3=hf484d3e_0
- pytorch=1.10.0=py3.6_cpu_0
- pytorch-mutex=1.0=cpu
- torchaudio=0.10.0=py36_cpu
- torchvision=0.11.1=py36_cpu
- rdkit=2018.03.4.0=py36h71b666b_1
- pip:
- alabaster==0.7.12
- argon2-cffi==21.1.0
- async-generator==1.10
- attrs==21.2.0
- babel==2.9.1
- backcall==0.2.0
- bleach==4.1.0
- cffi==1.15.0
- charset-normalizer==2.0.9
- chemprop==1.3.1
- click==8.0.3
- cloudpickle==2.0.0
- cycler==0.11.0
- decorator==4.4.2
- defusedxml==0.7.1
- docutils==0.17.1
- entrypoints==0.3
- flask==2.0.2
- future==0.18.2
- googledrivedownloader==0.4
- graphviz==0.19
- hyperopt==0.2.7
- idna==3.3
- imagesize==1.3.0
- importlib-metadata==4.8.2
- ipykernel==5.5.6
- ipython==7.16.2
- ipython-genutils==0.2.0
- ipywidgets==7.6.5
- isodate==0.6.0
- itsdangerous==2.0.1
- jedi==0.17.2
- jinja2==3.0.3
- jsonschema==3.2.0
- jupyter==1.0.0
- jupyter-client==7.1.0
- jupyter-console==6.4.0
- jupyter-core==4.9.1
- jupyterlab-pygments==0.1.2
- jupyterlab-widgets==1.0.2
- kiwisolver==1.3.1
- markupsafe==2.0.1
- matplotlib==3.3.4
- mistune==0.8.4
- mypy-extensions==0.4.3
- nbclient==0.5.9
- nbconvert==6.0.7
- nbformat==5.1.3
- nest-asyncio==1.5.4
- networkx==2.5.1
- notebook==6.4.6
- packaging==21.3
- pandas-flavor==0.2.0
- pandocfilters==1.5.0
- parso==0.7.1
- pbr==5.8.0
- pexpect==4.8.0
- pickle5==0.0.12
- pickleshare==0.7.5
- prometheus-client==0.12.0
- prompt-toolkit==3.0.23
- protobuf==3.19.1
- ptyprocess==0.7.0
- py4j==0.10.9.3
- pycparser==2.21
- pygments==2.10.0
- pyparsing==3.0.6
- pyrsistent==0.18.0
- pysmiles==1.0.1
- pyyaml==6.0
- pyzmq==22.3.0
- qtconsole==5.2.1
- qtpy==1.11.3
- rdflib==5.0.0
- requests==2.26.0
- send2trash==1.8.0
- setproctitle==1.2.2
- snowballstemmer==2.2.0
- sphinx==4.3.1
- sphinxcontrib-applehelp==1.0.2
- sphinxcontrib-devhelp==1.0.2
- sphinxcontrib-htmlhelp==2.0.0
- sphinxcontrib-jsmath==1.0.1
- sphinxcontrib-qthelp==1.0.3
- sphinxcontrib-serializinghtml==1.1.5
- tensorboardx==2.4.1
- terminado==0.12.1
- testpath==0.5.0
- torch==1.10.0
- torch-geometric==2.0.2
- torch-scatter==2.0.9
- torch-sparse==0.6.12
- tornado==6.1
- tqdm==4.62.3
- traitlets==4.3.3
- typed-argument-parser==1.7.1
- typing-inspect==0.7.1
- urllib3==1.26.7
- wcwidth==0.2.5
- webencodings==0.5.1
- werkzeug==2.0.2
- widgetsnbextension==3.5.2
- xarray==0.16.2
- yacs==0.1.8
- zipp==3.6.0
prefix: $CONDA_PREFIX