requirements.yml

name: rdkit-env
channels:
  - rdkit
  - defaults
dependencies:
  - blas=1.0=mkl
  - bzip2=1.0.8=h1de35cc_0
  - ca-certificates=2021.1.19=hecd8cb5_0
  - cairo=1.14.12=hc4e6be7_4
  - certifi=2020.12.5=py37hecd8cb5_0
  - fontconfig=2.13.1=ha9ee91d_0
  - freetype=2.10.4=ha233b18_0
  - gettext=0.19.8.1=hb0f4f8b_2
  - glib=2.67.4=hdf23fa2_1
  - icu=58.2=h0a44026_3
  - intel-openmp=2019.4=233
  - jpeg=9b=he5867d9_2
  - lcms2=2.11=h92f6f08_0
  - libboost=1.73.0=hd4c2dcd_11
  - libcxx=10.0.0=1
  - libedit=3.1.20191231=h1de35cc_1
  - libffi=3.3=hb1e8313_2
  - libiconv=1.16=h1de35cc_0
  - libpng=1.6.37=ha441bb4_0
  - libtiff=4.1.0=hcb84e12_1
  - libxml2=2.9.10=h7cdb67c_3
  - lz4-c=1.9.3=h23ab428_0
  - mkl=2019.4=233
  - mkl-service=2.3.0=py37h9ed2024_0
  - mkl_fft=1.3.0=py37ha059aab_0
  - mkl_random=1.1.1=py37h959d312_0
  - ncurses=6.2=h0a44026_1
  - numpy=1.19.2=py37h456fd55_0
  - numpy-base=1.19.2=py37hcfb5961_0
  - olefile=0.46=py37_0
  - openssl=1.1.1j=h9ed2024_0
  - pandas=1.2.3=py37hb2f4e1b_0
  - pcre=8.44=hb1e8313_0
  - pillow=8.1.1=py37h5270095_0
  - pip=21.0.1=py37hecd8cb5_0
  - pixman=0.40.0=haf1e3a3_0
  - py-boost=1.73.0=py37hb2f4e1b_11
  - pymongo=3.11.3=py37h23ab428_0
  - python=3.7.10=h88f2d9e_0
  - python-dateutil=2.8.1=pyhd3eb1b0_0
  - pytz=2021.1=pyhd3eb1b0_0
  - rdkit=2020.09.1.0=py37h81f2deb_1
  - readline=8.1=h9ed2024_0
  - scikit-learn=0.23.2=py38h47e9c7a_0
  - setuptools=52.0.0=py37hecd8cb5_0
  - six=1.15.0=py37hecd8cb5_0
  - sqlite=3.33.0=hffcf06c_0
  - tk=8.6.10=hb0a8c7a_0
  - wheel=0.36.2=pyhd3eb1b0_0
  - xz=5.2.5=h1de35cc_0
  - zlib=1.2.11=h1de35cc_3
  - zstd=1.4.5=h41d2c2f_0