diff --git a/rdkit.yml b/rdkit.yml new file mode 100644 index 0000000..12093bd --- /dev/null +++ b/rdkit.yml @@ -0,0 +1,116 @@ +name: rdkit-training +channels: + - rdkit + - defaults +dependencies: + - blas=1.0=mkl + - cairo=1.16.0=h1c23506_3 + - certifi=2021.5.30=py36haa95532_0 + - expat=2.4.9=h6c2663c_0 + - fontconfig=2.14.1=hc0defaf_1 + - freetype=2.12.1=ha860e81_0 + - glib=2.69.1=h5dc1a3c_2 + - intel-openmp=2022.1.0=h59b6b97_3788 + - jpeg=9e=h2bbff1b_0 + - lerc=3.0=hd77b12b_0 + - libboost=1.67.0=hd9e427e_4 + - libdeflate=1.8=h2bbff1b_5 + - libffi=3.4.2=hd77b12b_6 + - libiconv=1.16=h2bbff1b_2 + - libpng=1.6.37=h2a8f88b_0 + - libtiff=4.5.0=h6c2663c_1 + - libxml2=2.9.14=h0ad7f3c_0 + - lz4-c=1.9.4=h2bbff1b_0 + - mkl=2020.2=256 + - mkl-service=2.3.0=py36h196d8e1_0 + - mkl_fft=1.3.0=py36h46781fe_0 + - mkl_random=1.1.1=py36h47e9c7a_0 + - numpy=1.19.2=py36hadc3359_0 + - numpy-base=1.19.2=py36ha3acd2a_0 + - olefile=0.46=py36_0 + - pandas=1.1.5=py36hd77b12b_0 + - pcre=8.45=hd77b12b_0 + - pillow=8.3.1=py36h4fa10fc_0 + - pip=21.2.2=py36haa95532_0 + - pixman=0.40.0=h2bbff1b_1 + - py-boost=1.67.0=py36h8300f20_4 + - python=3.6.13=h3758d61_0 + - python-dateutil=2.8.2=pyhd3eb1b0_0 + - pytz=2021.3=pyhd3eb1b0_0 + - rdkit=2020.09.1.0=py36h3d1ada6_1 + - setuptools=58.0.4=py36haa95532_0 + - six=1.16.0=pyhd3eb1b0_1 + - sqlite=3.40.1=h2bbff1b_0 + - tk=8.6.12=h2bbff1b_0 + - vc=14.2=h21ff451_1 + - vs2015_runtime=14.27.29016=h5e58377_2 + - wheel=0.37.1=pyhd3eb1b0_0 + - wincertstore=0.2=py36h7fe50ca_0 + - xz=5.2.10=h8cc25b3_1 + - zlib=1.2.13=h8cc25b3_0 + - zstd=1.5.2=h19a0ad4_0 + - pip: + - argon2-cffi==21.3.0 + - argon2-cffi-bindings==21.2.0 + - async-generator==1.10 + - attrs==22.2.0 + - backcall==0.2.0 + - bleach==4.1.0 + - cffi==1.15.1 + - colorama==0.4.5 + - cycler==0.11.0 + - dataclasses==0.8 + - decorator==5.1.1 + - defusedxml==0.7.1 + - entrypoints==0.4 + - importlib-metadata==4.8.3 + - ipykernel==5.5.6 + - ipython==7.16.3 + - ipython-genutils==0.2.0 + - ipywidgets==7.7.3 + - jedi==0.17.2 + - jinja2==3.0.3 + - jsonschema==3.2.0 + - jupyter==1.0.0 + - jupyter-client==7.1.2 + - jupyter-console==6.4.3 + - jupyter-core==4.9.2 + - jupyterlab-pygments==0.1.2 + - jupyterlab-widgets==1.1.2 + - kiwisolver==1.3.1 + - markupsafe==2.0.1 + - matplotlib==3.3.4 + - mistune==0.8.4 + - nbclient==0.5.9 + - nbconvert==6.0.7 + - nbformat==5.1.3 + - nest-asyncio==1.5.6 + - notebook==6.4.10 + - packaging==21.3 + - pandocfilters==1.5.0 + - parso==0.7.1 + - pickleshare==0.7.5 + - prometheus-client==0.16.0 + - prompt-toolkit==3.0.36 + - pycparser==2.21 + - pygments==2.14.0 + - pyparsing==3.0.9 + - pyrsistent==0.18.0 + - pywin32==305 + - pywinpty==1.1.6 + - pyzmq==25.0.0 + - qtconsole==5.2.2 + - qtpy==2.0.1 + - scipy==1.5.4 + - seaborn==0.11.2 + - send2trash==1.8.0 + - terminado==0.12.1 + - testpath==0.6.0 + - tornado==6.1 + - traitlets==4.3.3 + - typing-extensions==4.1.1 + - wcwidth==0.2.6 + - webencodings==0.5.1 + - widgetsnbextension==3.6.2 + - zipp==3.6.0 +prefix: C:\Users\sunee\anaconda3\envs\rdkit-training