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PROTACable.yml
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PROTACable.yml
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name: PROTACable
channels:
- conda-forge/label/cf202003
- schrodinger
- conda-forge
- bioconda
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- alsa-lib=1.2.7.2=h166bdaf_0
- ambertools=21.9=py38h64bed2f_0
- arpack=3.7.0=hdefa2d7_2
- attr=2.5.1=h166bdaf_1
- binutils_impl_linux-64=2.36.1=h193b22a_2
- boost-cpp=1.74.0=h75c5d50_8
- brotli=1.1.0=hd590300_1
- brotli-bin=1.1.0=hd590300_1
- brotli-python=1.1.0=py38h17151c0_1
- bzip2=1.0.8=hd590300_5
- c-ares=1.21.0=hd590300_0
- ca-certificates=2023.08.22=h06a4308_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- cairo=1.16.0=ha61ee94_1014
- certifi=2023.7.22=pyhd8ed1ab_0
- cffi=1.16.0=py38h6d47a40_0
- charset-normalizer=3.3.2=pyhd8ed1ab_0
- colorama=0.4.6=pyhd8ed1ab_0
- contourpy=1.1.1=py38h7f3f72f_1
- cudatoolkit=11.2.2=hc23eb0c_12
- cudnn=8.9.2.26=cuda11_0
- curl=8.1.1=h5eee18b_0
- cycler=0.12.1=pyhd8ed1ab_0
- cyrus-sasl=2.1.27=h230043b_5
- cython=3.0.5=py38h17151c0_0
- dbus=1.13.18=hb2f20db_0
- expat=2.5.0=hcb278e6_1
- fftw=3.3.10=nompi_hc118613_108
- 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=2.14.2=h14ed4e7_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.44.0=py38h01eb140_0
- freetype=2.12.1=h267a509_2
- fsspec=2023.10.0=pyhca7485f_0
- gcc=9.4.0=h192d537_10
- gcc_impl_linux-64=9.4.0=h03d3576_16
- gdbm=1.18=h0a1914f_2
- gettext=0.21.1=h27087fc_0
- giflib=5.2.1=h0b41bf4_3
- glew=2.1.0=h9c3ff4c_2
- glib=2.78.1=hfc55251_0
- glib-tools=2.78.1=hfc55251_0
- gst-plugins-base=1.20.3=h57caac4_2
- gstreamer=1.20.3=hd4edc92_2
- gxx=9.4.0=h192d537_10
- gxx_impl_linux-64=9.4.0=h03d3576_16
- h5py=3.7.0=nompi_py38h7927eab_102
- hdf4=4.2.15=h9772cbc_5
- hdf5=1.12.2=nompi_h2386368_101
- icu=70.1=h27087fc_0
- idna=3.4=pyhd8ed1ab_0
- importlib-resources=6.1.1=pyhd8ed1ab_0
- importlib_resources=6.1.1=pyhd8ed1ab_0
- intel-openmp=2022.1.0=h9e868ea_3769
- jack=1.9.21=h2a1e645_0
- jpeg=9e=h0b41bf4_3
- kernel-headers_linux-64=2.6.32=he073ed8_16
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.5=py38h7f3f72f_1
- krb5=1.19.4=h568e23c_0
- lame=3.100=h166bdaf_1003
- lcms2=2.15=hfd0df8a_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- lerc=3.0=h295c915_0
- libaec=1.1.2=h59595ed_1
- libblas=3.9.0=16_linux64_mkl
- libbrotlicommon=1.1.0=hd590300_1
- libbrotlidec=1.1.0=hd590300_1
- libbrotlienc=1.1.0=hd590300_1
- libcap=2.66=ha37c62d_0
- libcblas=3.9.0=16_linux64_mkl
- libclang=14.0.6=default_hc6dbbc7_1
- libclang13=14.0.6=default_he11475f_1
- libcups=2.3.3=h3e49a29_2
- libcurl=8.1.1=h91b91d3_0
- libdb=6.2.32=h9c3ff4c_0
- libdeflate=1.17=h5eee18b_1
- libedit=3.1.20221030=h5eee18b_0
- libev=4.33=h516909a_1
- libevent=2.1.10=h9b69904_4
- libexpat=2.5.0=hcb278e6_1
- libffi=3.4.2=h7f98852_5
- libflac=1.4.3=h59595ed_0
- libgcc-devel_linux-64=9.4.0=hd854feb_16
- libgcc-ng=13.2.0=h807b86a_3
- libgfortran-ng=13.2.0=h69a702a_3
- libgfortran5=13.2.0=ha4646dd_3
- libglib=2.78.1=hebfc3b9_0
- libglu=9.0.0=he1b5a44_1001
- libgomp=13.2.0=h807b86a_3
- libholoplaycore=0.1.0_rc4=1
- libiconv=1.17=h166bdaf_0
- liblapack=3.9.0=16_linux64_mkl
- libllvm14=14.0.6=hcd5def8_4
- libnetcdf=4.8.1=nompi_h21705cb_104
- libnghttp2=1.52.0=ha637b67_1
- libnsl=2.0.1=hd590300_0
- libntlm=1.6=h7f8727e_0
- libogg=1.3.5=h27cfd23_1
- libopenblas=0.3.24=pthreads_h413a1c8_0
- libopus=1.3.1=h7f98852_1
- libpng=1.6.39=h753d276_0
- libpq=14.5=h72a31a5_3
- libprotobuf=3.20.3=h3eb15da_0
- libsanitizer=9.4.0=h79bfe98_16
- libsndfile=1.1.0=hcb278e6_1
- libsqlite=3.44.0=h2797004_0
- libssh2=1.10.0=haa6b8db_3
- libstdcxx-devel_linux-64=9.4.0=hd854feb_16
- libstdcxx-ng=13.2.0=h7e041cc_3
- libtiff=4.5.1=h6a678d5_0
- libtool=2.4.7=h27087fc_0
- libudev1=253=h0b41bf4_0
- libuuid=2.38.1=h0b41bf4_0
- libvorbis=1.3.7=h9c3ff4c_0
- libwebp=1.3.2=h11a3e52_0
- libwebp-base=1.3.2=hd590300_0
- libxcb=1.13=h7f98852_1004
- libxkbcommon=1.0.3=he3ba5ed_0
- libxml2=2.9.14=h22db469_4
- libzip=1.9.2=hc869a4a_1
- libzlib=1.2.13=hd590300_5
- lightning-utilities=0.9.0=pyhd8ed1ab_0
- magma=2.5.4=hc72dce7_4
- matplotlib-base=3.7.3=py38h58ed7fa_0
- mkl=2022.1.0=hc2b9512_224
- mpg123=1.31.3=hcb278e6_0
- mtz2ccp4_px=1.1=h3218e01_0
- munkres=1.1.4=pyh9f0ad1d_0
- mysql=5.7.24=hbb652a2_0
- mysql-common=8.0.32=h14678bc_0
- mysql-libs=8.0.32=h54cf53e_0
- nccl=2.14.3.1=h0800d71_0
- ncurses=6.4=h59595ed_2
- netcdf-fortran=4.5.4=nompi_hc402ea5_102
- ninja=1.11.1=h924138e_0
- nspr=4.35=h27087fc_0
- nss=3.94=h1d7d5a4_0
- numpy=1.24.4=py38h59b608b_0
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- openbabel=3.1.1=py38h3d1cf2f_4
- openmm=8.0.0=py38hcbc924a_3
- openssl=1.1.1w=hd590300_0
- packaging=23.2=pyhd8ed1ab_0
- packmol=20.010=h86c2bf4_0
- pandas=2.0.3=py38h01efb38_1
- parmed=3.4.4=py38h8dc9893_0
- pcre2=10.40=hc3806b6_0
- pdbfixer=1.9=pyh1a96a4e_0
- perl=5.34.0=h5eee18b_2
- pillow=9.4.0=py38h6a678d5_1
- pip=23.3.1=pyhd8ed1ab_0
- pixman=0.42.2=h59595ed_0
- platformdirs=4.0.0=pyhd8ed1ab_0
- ply=3.11=py_1
- pmw=2.0.1+3=py_3
- pooch=1.8.0=pyhd8ed1ab_0
- pthread-stubs=0.4=h36c2ea0_1001
- pulseaudio=14.0=habe0971_10
- pycparser=2.21=pyhd8ed1ab_0
- pymol=2.5.5=py38h9d334bd_0
- pyparsing=3.1.1=pyhd8ed1ab_0
- pyqt=5.15.10=py38h6a678d5_0
- pyqt5-sip=12.13.0=py38h5eee18b_0
- pysocks=1.7.1=pyha2e5f31_6
- python=3.8.15=h257c98d_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.8=4_cp38
- pytorch=1.11.0=cuda112py38habe9d5a_1
- pytorch-gpu=1.11.0=cuda112py38h68407e5_1
- pytorch-lightning=2.0.9=pyhd8ed1ab_0
- pytz=2023.3.post1=pyhd8ed1ab_0
- pyyaml=6.0.1=py38h01eb140_1
- qt-main=5.15.6=hc525480_0
- readline=8.2=h8228510_1
- requests=2.31.0=pyhd8ed1ab_0
- rigimol=1.3=2
- scipy=1.10.1=py38h59b608b_3
- setuptools=68.2.2=pyhd8ed1ab_0
- sip=6.7.12=py38h17151c0_0
- six=1.16.0=pyh6c4a22f_0
- sleef=3.5.1=h9b69904_2
- sqlite=3.44.0=h2c6b66d_0
- sysroot_linux-64=2.12=he073ed8_16
- tk=8.6.13=noxft_h4845f30_101
- tomli=2.0.1=pyhd8ed1ab_0
- torchmetrics=1.2.0=pyhd8ed1ab_0
- torchvision=0.15.2=cpu_py38h83e0c9b_0
- tqdm=4.66.1=pyhd8ed1ab_0
- typing-extensions=4.8.0=hd8ed1ab_0
- typing_extensions=4.8.0=pyha770c72_0
- unicodedata2=15.1.0=py38h01eb140_0
- urllib3=2.0.7=pyhd8ed1ab_0
- vtk-m=1.8.0=h3fd9d12_1
- wheel=0.41.3=pyhd8ed1ab_0
- xcb-util=0.4.0=h166bdaf_0
- xcb-util-image=0.4.0=h166bdaf_0
- xcb-util-keysyms=0.4.0=h166bdaf_0
- xcb-util-renderutil=0.3.9=h166bdaf_0
- xcb-util-wm=0.4.1=h166bdaf_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.0.10=h7f98852_0
- xorg-libsm=1.2.3=hd9c2040_1000
- xorg-libx11=1.8.4=h0b41bf4_0
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-libxt=1.3.0=hd590300_0
- xorg-renderproto=0.11.1=h14c3975_1002
- xorg-xextproto=7.3.0=h0b41bf4_1003
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.4.2=h5eee18b_0
- yaml=0.2.5=h7f98852_2
- zipp=3.17.0=pyhd8ed1ab_0
- zlib=1.2.13=hd590300_5
- zstd=1.5.5=hfc55251_0
- pip:
- amberlite==16.0
- amberutils==21.0
- biopandas==0.4.1
- biopython==1.81
- descriptastorus==2.5.0.23
- dgl-cu111==0.6.1
- jinja2==3.1.2
- joblib==1.3.2
- markupsafe==2.1.3
- mmpbsa-py==16.0
- networkx==3.1
- packmol-memgen==1.2.1rc0
- pandas-flavor==0.6.0
- pdb4amber==20.1
- psutil==5.9.6
- pytraj==2.0.6
- rdkit==2023.9.1
- sander==16.0
- scikit-learn==1.3.2
- threadpoolctl==3.2.0
- torch-cluster==1.6.3
- torch-geometric==2.4.0
- torch-scatter==2.1.2
- torch-sparse==0.6.18
- torch-spline-conv==1.2.2
- xarray==2023.1.0
prefix: /home/hmslati/.conda/envs/PROTACable