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environment.yml
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environment.yml
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name: rdktools
channels:
- conda-forge
- https://conda.anaconda.org/rdkit
- defaults
dependencies:
- appnope=0.1.3=pyhd8ed1ab_0
- asttokens=2.1.0=pyhd8ed1ab_0
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=py_2
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- boost=1.78.0=py310h3e792ce_4
- boost-cpp=1.78.0=h8b082ac_1
- brotli=1.0.9=hb7f2c08_8
- brotli-bin=1.0.9=hb7f2c08_8
- bzip2=1.0.8=h0d85af4_4
- ca-certificates=2022.10.11=hecd8cb5_0
- cairo=1.16.0=h691a603_2
- certifi=2022.9.24=py310hecd8cb5_0
- contourpy=1.0.6=py310ha23aa8a_0
- cycler=0.11.0=pyhd8ed1ab_0
- debugpy=1.6.3=py310h7a76584_1
- decorator=4.4.2=py_0
- entrypoints=0.4=pyhd8ed1ab_0
- executing=1.2.0=pyhd8ed1ab_0
- expat=2.5.0=hf0c8a7f_0
- font-ttf-dejavu-sans-mono=2.37=hab24e00_0
- font-ttf-inconsolata=3.000=h77eed37_0
- font-ttf-source-code-pro=2.038=h77eed37_0
- font-ttf-ubuntu=0.83=hab24e00_0
- fontconfig=2.14.1=h5bb23bf_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.38.0=py310h90acd4f_1
- freetype=2.12.1=h3f81eb7_0
- gettext=0.21.1=h8a4c099_0
- glib=2.69.1=h8346a28_1
- greenlet=2.0.1=py310h7a76584_0
- icu=70.1=h96cf925_0
- importlib-metadata=5.0.0=pyha770c72_1
- importlib_metadata=5.0.0=hd8ed1ab_1
- ipykernel=6.17.1=pyh736e0ef_0
- ipython=8.6.0=pyhd1c38e8_1
- jedi=0.18.1=pyhd8ed1ab_2
- jinja2=3.1.2=pyhd8ed1ab_1
- jpeg=9e=hac89ed1_2
- jsonpickle=2.2.0=pyhd8ed1ab_0
- jupyter_client=7.4.6=pyhd8ed1ab_0
- jupyter_core=5.0.0=py310h2ec42d9_0
- kiwisolver=1.4.4=py310ha23aa8a_1
- krb5=1.19.2=hcd88c3b_0
- lcms2=2.14=h90f4b2a_0
- lerc=4.0.0=hb486fe8_0
- libblas=3.9.0=16_osx64_openblas
- libbrotlicommon=1.0.9=hb7f2c08_8
- libbrotlidec=1.0.9=hb7f2c08_8
- libbrotlienc=1.0.9=hb7f2c08_8
- libcblas=3.9.0=16_osx64_openblas
- libcxx=14.0.6=hccf4f1f_0
- libdeflate=1.14=hb7f2c08_0
- libedit=3.1.20210910=hca72f7f_0
- libffi=3.3=hb1e8313_2
- libgfortran=5.0.0=9_5_0_h97931a8_26
- libgfortran5=11.3.0=h082f757_26
- libiconv=1.17=hac89ed1_0
- liblapack=3.9.0=16_osx64_openblas
- libopenblas=0.3.21=openmp_h429af6e_3
- libpng=1.6.38=ha978bb4_0
- libpq=12.9=h1c9f633_3
- libsodium=1.0.18=hbcb3906_1
- libsqlite=3.39.4=ha978bb4_0
- libtiff=4.4.0=hdb44e8a_4
- libwebp-base=1.2.4=h775f41a_0
- libxcb=1.13=h0d85af4_1004
- libzlib=1.2.13=hfd90126_4
- llvm-openmp=15.0.4=h61d9ccf_0
- markupsafe=2.1.1=py310h90acd4f_2
- matplotlib-base=3.6.2=py310he725631_0
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.3=h96cf925_1
- nest-asyncio=1.5.6=pyhd8ed1ab_0
- networkx=2.5.1=pyhd8ed1ab_0
- numpy=1.23.4=py310h1b7c290_1
- openjpeg=2.5.0=h5d0d7b0_1
- openssl=1.1.1s=hca72f7f_0
- packaging=21.3=pyhd8ed1ab_0
- pandas=1.5.1=py310hecf8f37_1
- parso=0.8.3=pyhd8ed1ab_0
- pcre=8.45=h23ab428_0
- pcre2=10.40=h1c4e4bc_0
- pexpect=4.8.0=pyh1a96a4e_2
- pickleshare=0.7.5=py_1003
- pillow=9.2.0=py310hffcf78b_3
- pip=22.3.1=pyhd8ed1ab_0
- pixman=0.40.0=hbcb3906_0
- platformdirs=2.5.2=pyhd8ed1ab_1
- prompt-toolkit=3.0.32=pyha770c72_0
- psutil=5.9.4=py310h90acd4f_0
- psycopg2=2.9.3=py310h0a4fc7d_0
- pthread-stubs=0.4=hc929b4f_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pycairo=1.21.0=py310h8cdeff8_2
- pygments=2.13.0=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- python=3.10.8=hdfd78df_0
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.10=2_cp310
- pytz=2022.6=pyhd8ed1ab_0
- pyvis=0.3.1=pyhd8ed1ab_0
- pyzmq=24.0.1=py310hf615a82_1
- rdkit=2022.09.1=py310h5286a41_1
- readline=8.1.2=h3899abd_0
- reportlab=3.5.68=py310h3301372_1
- setuptools=65.5.1=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- sqlalchemy=1.4.44=py310h90acd4f_0
- sqlite=3.39.3=h707629a_0
- stack_data=0.6.1=pyhd8ed1ab_0
- tk=8.6.12=h5dbffcc_0
- tornado=6.2=py310h90acd4f_1
- traitlets=5.5.0=pyhd8ed1ab_0
- tzdata=2022f=h191b570_0
- unicodedata2=15.0.0=py310h90acd4f_0
- wcwidth=0.2.5=pyh9f0ad1d_2
- wheel=0.38.4=pyhd8ed1ab_0
- xorg-libxau=1.0.9=h35c211d_0
- xorg-libxdmcp=1.1.3=h35c211d_0
- xz=5.2.6=h775f41a_0
- zeromq=4.3.4=he49afe7_1
- zipp=3.10.0=pyhd8ed1ab_0
- zlib=1.2.13=hfd90126_4
- zstd=1.5.2=hfa58983_4
- pip:
- click==8.1.3
- flask==2.2.2
- itsdangerous==2.1.2
- ordered-set==4.1.0
- pylatex==1.4.1
- rdktools==0.9.5
- werkzeug==2.2.2
prefix: /opt/anaconda3/envs/rdktools