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environment.yml
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environment.yml
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name: peptoid_env
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- ca-certificates=2024.7.2=h06a4308_0
- cairo=1.16.0=hf32fb01_1
- certifi=2022.12.7=py37h06a4308_0
- fftw=3.3.9=h5eee18b_2
- fontconfig=2.13.1=h6c09931_0
- freetype=2.11.0=h70c0345_0
- gawk=5.1.0=h7b6447c_0
- gettext=0.21.0=hf68c758_0
- glib=2.70.2=h780b84a_4
- glib-tools=2.70.2=h780b84a_4
- gsl=2.6=ha341630_0
- icu=58.2=he6710b0_3
- ld_impl_linux-64=2.38=h1181459_1
- libblas=3.9.0=16_linux64_openblas
- libedit=3.1.20230828=h5eee18b_0
- libffi=3.4.4=h6a678d5_1
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=11.2.0=h00389a5_1
- libgfortran5=11.2.0=h1234567_1
- libglib=2.70.2=h174f98d_4
- libgomp=11.2.0=h1234567_1
- libiconv=1.16=h5eee18b_3
- liblapack=3.9.0=16_linux64_openblas
- libnsl=2.0.0=h5eee18b_0
- libopenblas=0.3.21=h043d6bf_0
- libpng=1.6.37=hbc83047_0
- libstdcxx-ng=11.2.0=h1234567_1
- libuuid=1.41.5=h5eee18b_0
- libxcb=1.15=h7f8727e_0
- libxml2=2.9.12=h03d6c58_0
- libzlib=1.2.11=h166bdaf_1014
- mpi=1.0=mpich
- mpich=4.1.1=hbae89fd_0
- ncurses=6.4=h6a678d5_0
- openbabel=3.1.1=py37h200e996_1
- openssl=3.0.14=h5eee18b_0
- pcre=8.45=h295c915_0
- pip=22.3.1=py37h06a4308_0
- pixman=0.40.0=h7f8727e_1
- plumed=2.7.2=mpi_mpich_hac9750f_0
- py-plumed=2.7.2=py37hcd2ae1e_0
- python=3.7.12=hf930737_100_cpython
- python_abi=3.7=4_cp37m
- readline=8.2=h5eee18b_0
- setuptools=65.6.3=py37h06a4308_0
- sqlite=3.38.2=hc218d9a_0
- tk=8.6.11=h1ccaba5_0
- wheel=0.38.4=py37h06a4308_0
- xdrfile=1.1.4=h7f98852_1
- xz=5.4.6=h5eee18b_1
- zlib=1.2.11=h166bdaf_1014
- pip:
- absl-py==2.1.0
- argparse==1.4.0
- astunparse==1.6.3
- attrs==23.2.0
- backcall==0.2.0
- bel-resources==0.0.3
- biopython==1.79
- bioregistry==0.9.62
- charset-normalizer==3.3.2
- click==8.1.7
- click-plugins==1.1.1
- comm==0.1.4
- curies==0.5.5
- cycler==0.11.0
- cython==0.29.24
- decorator==5.1.1
- fonttools==4.38.0
- greenlet==3.0.3
- griddataformats==0.7.0
- gsd==2.9.0
- humanize==4.6.0
- idna==3.7
- importlib-metadata==6.7.0
- importlib-resources==5.12.0
- ipython==7.34.0
- ipywidgets==8.1.3
- jax==0.1.69
- jedi==0.19.1
- joblib==1.3.2
- jsonschema==4.17.3
- jupyterlab-widgets==3.0.11
- kiwisolver==1.4.5
- matplotlib==3.4.3
- matplotlib-inline==0.1.6
- mdanalysis==2.0.0
- mdtraj==1.9.6
- mmtf-python==1.1.3
- more-click==0.1.2
- more-itertools==9.1.0
- mrcfile==1.5.3
- msgpack==1.0.5
- multisplitby==0.0.1
- networkx==2.6.3
- nglview==3.0.3
- numpy==1.21.6
- opt-einsum==3.3.0
- packaging==24.0
- pandas==1.1.5
- parmed==3.2.0
- parso==0.8.4
- peptidebuilder==1.1.0
- pexpect==4.9.0
- pickle5==0.0.12
- pickleshare==0.7.5
- pillow==9.5.0
- pkgutil-resolve-name==1.3.10
- prompt-toolkit==3.0.47
- psutil==5.9.5
- psycopg2-binary==2.9.9
- ptyprocess==0.7.0
- pybel==0.15.5
- pydantic==1.10.17
- pygments==2.17.2
- pyparsing==3.1.2
- pyrsistent==0.19.3
- pystow==0.5.4
- python-dateutil==2.9.0.post0
- pytraj==2.0.5
- pytrie==0.4.0
- pytz==2024.1
- ratelimit==2.2.1
- requests==2.31.0
- requests-file==2.1.0
- scikit-learn==0.23.2
- scipy==1.7.1
- six==1.16.0
- sortedcontainers==2.4.0
- sqlalchemy==2.0.31
- subprocess32==3.5.4
- tabulate==0.9.0
- threadpoolctl==3.1.0
- tqdm==4.62.3
- traitlets==5.9.0
- typing-extensions==4.7.1
- urllib3==2.0.7
- wcwidth==0.2.13
- widgetsnbextension==4.0.11
- zipp==3.15.0
prefix: /scratch/midway3/hughy/envs/pep