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GitHub / aminrezasefid / GeoMol-cloned
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aminrezasefid%2FGeoMol-cloned
Stars: 0
Forks: 0
Open Issues: 0
License: mit
Language: Python
Repo Size: 64.3 MB
Dependencies:
540
Created: 8 months ago
Updated: 8 months ago
Last pushed: 7 months ago
Last synced: 7 months ago
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Dependencies
requirements.txt
pypi
- CoolProp ==6.4.1
- Cython ==0.29.24
- Flask ==1.1.2
- Jinja2 ==3.0.1
- Mako ==1.1.4
- Markdown ==3.3.6
- MarkupSafe ==2.0.1
- POT ==0.7.0
- Pillow ==9.0.1
- PyYAML ==5.3.1
- Pygments ==2.9.0
- QtPy ==1.9.0
- SQLAlchemy ==1.4.22
- Send2Trash ==1.8.0
- Werkzeug ==1.0.1
- absl-py ==1.0.0
- alembic ==1.6.5
- argon2-cffi ==20.1.0
- ase ==3.16.2
- async-generator ==1.10
- attrs ==21.2.0
- backcall ==0.2.0
- backports.functools-lru-cache ==1.6.4
- bleach ==3.3.0
- brotlipy ==0.7.0
- cachetools ==5.0.0
- certifi ==2021.5.30
- chardet ==4.0.0
- click ==8.0.1
- cliff ==2.15.0
- cmaes ==0.8.2
- cmd2 ==0.9.22
- colorama ==0.4.4
- colorlog ==5.0.1
- cycler ==0.10.0
- decorator ==4.4.2
- defusedxml ==0.7.1
- dpcpp-cpp-rt ==2022.0.2
- entrypoints ==0.3
- google-auth ==2.6.5
- google-auth-oauthlib ==0.4.6
- googledrivedownloader ==0.4
- greenlet ==1.1.0
- grpcio ==1.44.0
- importlib-metadata ==4.6.0
- intel-cmplr-lib-rt ==2022.0.2
- intel-cmplr-lic-rt ==2022.0.2
- intel-opencl-rt ==2022.0.2
- intel-openmp ==2022.0.2
- ipykernel ==5.5.5
- ipython ==7.25.0
- ipython-genutils ==0.2.0
- ipywidgets ==7.6.3
- isodate ==0.6.0
- itsdangerous ==2.0.1
- jedi ==0.18.0
- joblib ==1.0.1
- jsonschema ==3.2.0
- jupyter ==1.0.0
- jupyter-client ==6.1.12
- jupyter-console ==6.4.0
- jupyter-core ==4.7.1
- jupyterlab-pygments ==0.1.2
- jupyterlab-widgets ==1.0.0
- kiwisolver ==1.3.1
- matplotlib ==3.3.4
- matplotlib-inline ==0.1.2
- mistune ==0.8.4
- mkl ==2022.0.2
- mkl-fft ==1.3.1
- mkl-service ==2.4.0
- mpmath ==1.2.1
- nbclient ==0.5.3
- nbconvert ==6.1.0
- nbformat ==5.1.3
- nest-asyncio ==1.5.1
- networkx ==2.5.1
- notebook ==6.4.0
- numpy ==1.22.3
- oauthlib ==3.2.0
- olefile ==0.46
- optuna ==2.8.0
- packaging ==20.9
- pandas ==1.2.5
- pandocfilters ==1.4.2
- parso ==0.8.2
- pbr ==5.6.0
- pexpect ==4.8.0
- pickleshare ==0.7.5
- prettytable ==0.7.2
- prometheus-client ==0.11.0
- prompt-toolkit ==3.0.19
- protobuf ==3.20.0
- ptyprocess ==0.7.0
- py3Dmol ==0.9.1
- pyasn1 ==0.4.8
- pyasn1-modules ==0.2.8
- pyparsing ==2.4.7
- pyperclip ==1.8.2
- pyrsistent ==0.17.3
- python-dateutil ==2.8.1
- python-editor ==1.0.4
- python-louvain ==0.15
- pytz ==2021.1
- pyzmq ==22.1.0
- qtconsole ==5.1.1
- quantities ==0.12.5
- rdflib ==5.0.0
- rdkit-pypi ==2022.3.1
- requests-oauthlib ==1.3.1
- rsa ==4.8
- scikit-learn ==0.24.2
- scipy ==1.6.2
- seaborn ==0.11.1
- stevedore ==2.0.1
- sympy ==1.8
- tbb ==2021.5.1
- tensorboard ==2.8.0
- tensorboard-data-server ==0.6.1
- tensorboard-plugin-wit ==1.8.1
- terminado ==0.10.1
- testpath ==0.5.0
- threadpoolctl ==2.1.0
- tornado ==6.1
- tqdm ==4.61.1
- traitlets ==5.0.5
- wcwidth ==0.2.5
- webencodings ==0.5.1
- widgetsnbextension ==3.5.1
- zipp ==3.4.1
devtools/environment.yml
conda
- _libgcc_mutex 0.1
- _openmp_mutex 4.5
- argon2-cffi 20.1.0
- async_generator 1.10
- attrs 21.2.0
- backcall 0.2.0
- backports 1.0
- backports.functools_lru_cache 1.6.4
- blas 1.0
- bleach 3.3.0
- bzip2 1.0.8
- ca-certificates 2021.5.30
- cairo 1.16.0
- certifi 2021.5.30
- cffi 1.14.5
- cycler 0.10.0
- dbus 1.13.18
- decorator 4.4.2
- defusedxml 0.7.1
- entrypoints 0.3
- expat 2.4.1
- fontconfig 2.13.1
- freetype 2.10.4
- glib 2.68.2
- gst-plugins-base 1.14.0
- gstreamer 1.14.0
- icu 58.2
- importlib-metadata 4.6.0
- intel-openmp 2021.2.0
- ipykernel 5.5.5
- ipython 7.25.0
- ipython_genutils 0.2.0
- ipywidgets 7.6.3
- jedi 0.18.0
- jinja2 3.0.1
- jpeg 9b
- jsonschema 3.2.0
- jupyter 1.0.0
- jupyter_client 6.1.12
- jupyter_console 6.4.0
- jupyter_core 4.7.1
- jupyterlab_pygments 0.1.2
- jupyterlab_widgets 1.0.0
- kiwisolver 1.3.1
- lcms2 2.12
- ld_impl_linux-64 2.35.1
- libboost 1.73.0
- libffi 3.3
- libgcc-ng 9.3.0
- libgfortran-ng 7.5.0
- libgfortran4 7.5.0
- libgomp 9.3.0
- libpng 1.6.37
- libsodium 1.0.18
- libstdcxx-ng 9.3.0
- libtiff 4.2.0
- libuuid 1.0.3
- libwebp-base 1.2.0
- libxcb 1.14
- libxml2 2.9.12
- lz4-c 1.9.3
- markupsafe 2.0.1
- matplotlib 3.3.4
- matplotlib-base 3.3.4
- matplotlib-inline 0.1.2
- mistune 0.8.4
- mkl 2021.2.0
- mkl-service 2.3.0
- mkl_fft 1.3.0
- mkl_random 1.2.1
- nbclient 0.5.3
- nbconvert 6.1.0
- nbformat 5.1.3
- ncurses 6.2
- nest-asyncio 1.5.1
- networkx 2.5.1
- notebook 6.4.0
- numpy 1.20.2
- numpy-base 1.20.2
- olefile 0.46
- openssl 1.1.1k
- packaging 20.9
- pandas 1.2.5
- pandoc 2.14.0.3
- pandocfilters 1.4.2
- parso 0.8.2
- pcre 8.45
- pexpect 4.8.0
- pickleshare 0.7.5
- pillow 8.2.0
- pip 21.1.3
- pixman 0.40.0
- pot 0.7.0
- prometheus_client 0.11.0
- prompt-toolkit 3.0.19
- prompt_toolkit 3.0.19
- ptyprocess 0.7.0
- py-boost 1.73.0
- py3dmol 0.9.1
- pycparser 2.20
- pygments 2.9.0
- pyparsing 2.4.7
- pyqt 5.9.2
- pyrsistent 0.17.3
- python 3.7.10
- python-dateutil 2.8.1
- python_abi 3.7
- pytz 2021.1
- pyyaml 5.3.1
- pyzmq 22.1.0
- qt 5.9.7
- qtconsole 5.1.1
- qtpy 1.9.0
- rdkit 2020.09.1.0
- readline 8.1
- scipy 1.6.2
- seaborn 0.11.1
- send2trash 1.7.1
- setuptools 52.0.0
- sip 4.19.8
- six 1.16.0
- sqlite 3.36.0
- terminado 0.10.1
- testpath 0.5.0
- tk 8.6.10
- tornado 6.1
- tqdm 4.61.1
- traitlets 5.0.5
- typing_extensions 3.10.0.0
- wcwidth 0.2.5
- webencodings 0.5.1
- wheel 0.36.2
- widgetsnbextension 3.5.1
- xz 5.2.5
- yaml 0.2.5
- zeromq 4.3.4
- zipp 3.4.1
- zlib 1.2.11
- zstd 1.4.9
environment.yml
conda
- _libgcc_mutex 0.1
- _openmp_mutex 4.5
- absl-py 0.15.0
- aiohttp 3.8.1
- aiosignal 1.2.0
- alsa-lib 1.2.3
- ase 3.22.1
- asttokens 2.0.5
- async-timeout 4.0.1
- attrs 21.4.0
- backcall 0.2.0
- black 21.12b0
- blas 1.0
- blinker 1.4
- boost 1.74.0
- boost-cpp 1.74.0
- bottleneck 1.3.4
- brotli 1.0.9
- brotlipy 0.7.0
- bzip2 1.0.8
- c-ares 1.18.1
- ca-certificates 2022.3.29
- cached-property 1.5.2
- cachetools 4.2.2
- cairo 1.16.0
- certifi 2021.10.8
- cffi 1.15.0
- charset-normalizer 2.0.4
- click 7.1.2
- colorama 0.4.4
- configparser 5.0.2
- cryptography 3.4.8
- cudatoolkit 11.2.2
- cudnn 8.2.1.32
- cycler 0.11.0
- dataclasses 0.8
- dbus 1.13.6
- debugpy 1.5.1
- decorator 5.1.1
- docker-pycreds 0.4.0
- entrypoints 0.4
- executing 0.8.3
- expat 2.4.7
- flake8 4.0.1
- flask 2.0.3
- font-ttf-dejavu-sans-mono 2.37
- font-ttf-inconsolata 2.001
- font-ttf-source-code-pro 2.030
- font-ttf-ubuntu 0.83
- fontconfig 2.13.96
- fonts-anaconda 1
- fonts-conda-ecosystem 1
- fonttools 4.25.0
- freetype 2.11.0
- frozenlist 1.2.0
- fsspec 2022.2.0
- future 0.18.2
- gettext 0.21.0
- giflib 5.2.1
- gitdb 4.0.7
- gitpython 3.1.18
- google-auth 2.6.0
- google-auth-oauthlib 0.4.4
- googledrivedownloader 0.4
- greenlet 1.1.1
- grpcio 1.42.0
- gst-plugins-base 1.18.5
- gstreamer 1.18.5
- h5py 3.6.0
- hdf5 1.12.1
- icu 69.1
- idna 3.3
- importlib-metadata 4.11.3
- importlib_metadata 4.11.3
- iniconfig 1.1.1
- intel-openmp 2021.4.0
- ipdb 0.13.9
- ipykernel 6.9.1
- ipython 8.1.1
- itsdangerous 2.0.1
- jbig 2.1
- jedi 0.18.1
- jinja2 3.0.3
- joblib 1.1.0
- jpeg 9e
- jupyter_client 7.2.2
- jupyter_core 4.9.2
- kiwisolver 1.3.2
- krb5 1.19.2
- lark-parser 0.12.0
- lcms2 2.12
- ld_impl_linux-64 2.36.1
- lerc 3.0
- libblas 3.9.0
- libclang 13.0.1
- libcurl 7.82.0
- libdeflate 1.10
- libedit 3.1.20210910
- libev 4.33
- libevent 2.1.10
- libffi 3.4.2
- libgcc-ng 11.2.0
- libgfortran-ng 7.5.0
- libgfortran4 7.5.0
- libglib 2.70.2
- libiconv 1.16
- liblapack 3.9.0
- libllvm13 13.0.1
- libnghttp2 1.46.0
- libnsl 2.0.0
- libogg 1.3.5
- libopus 1.3.1
- libpng 1.6.37
- libpq 14.2
- libprotobuf 3.19.1
- libsodium 1.0.18
- libssh2 1.10.0
- libstdcxx-ng 11.2.0
- libtiff 4.3.0
- libuuid 2.32.1
- libvorbis 1.3.7
- libwebp 1.2.2
- libwebp-base 1.2.2
- libxcb 1.13
- libxkbcommon 1.0.3
- libxml2 2.9.12
- libzlib 1.2.11
- llvm-openmp 13.0.1
- lz4-c 1.9.3
- magma 2.5.4
- markdown 3.3.4
- markupsafe 2.0.1
- matplotlib 3.5.1
- matplotlib-base 3.5.1
- matplotlib-inline 0.1.2
- mccabe 0.6.1
- mkl 2021.4.0
- mkl-service 2.4.0
- mkl_fft 1.3.1
- mkl_random 1.2.2
- multidict 5.2.0
- munkres 1.1.4
- mypy_extensions 0.4.3
- mysql-common 8.0.28
- mysql-libs 8.0.28
- nccl 2.12.7.1
- ncurses 6.3
- nest-asyncio 1.5.5
- networkx 2.7.1
- ninja 1.10.2
- nnpops 0.2
- nspr 4.33
- nss 3.74
- numexpr 2.8.1
- numpy 1.21.5
- numpy-base 1.21.5
- oauthlib 3.2.0
- openssl 1.1.1n
- packaging 21.3
- pandas 1.4.2
- parso 0.8.3
- pathspec 0.9.0
- pathtools 0.1.2
- pcre 8.45
- pexpect 4.8.0
- pickleshare 0.7.5
- pillow 9.0.1
- pip 21.2.4
- pixman 0.40.0
- platformdirs 2.5.1
- pluggy 1.0.0
- promise 2.3
- prompt-toolkit 3.0.20
- protobuf 3.19.1
- psutil 5.8.0
- ptyprocess 0.7.0
- pudb 2022.1
- pure_eval 0.2.2
- py 1.11.0
- pyasn1 0.4.8
- pyasn1-modules 0.2.8
- pycairo 1.19.1
- pycodestyle 2.8.0
- pycparser 2.21
- pydeprecate 0.3.0
- pyflakes 2.4.0
- pygments 2.11.2
- pyjwt 2.1.0
- pyopenssl 21.0.0
- pyparsing 3.0.4
- pyqt 5.12.3
- pyqt-impl 5.12.3
- pyqt5-sip 4.19.18
- pyqtchart 5.12
- pyqtwebengine 5.12.1
- pysocks 1.7.1
- pytest 7.1.0
- python 3.9.10
- python-dateutil 2.8.2
- python-lmdb 1.3.0
- python-louvain 0.15
- python_abi 3.9
- pytorch 1.7.1
- pytorch-geometric 1.6.3
- pytorch-gpu 1.7.1
- pytorch-lightning 1.3.8
- pytz 2021.3
- pyyaml 5.4.1
- pyzmq 22.3.0
- qt 5.12.9
- rdkit 2022.03.1
- readline 8.1.2
- regex 2022.4.24
- reportlab 3.5.67
- requests 2.27.1
- requests-oauthlib 1.3.0
- rsa 4.7.2
- scikit-learn 1.0.2
- scipy 1.7.3
- seaborn 0.11.2
- sentry-sdk 1.5.7
- setproctitle 1.2.2
- setuptools 59.5.0
- setuptools-scm 6.3.2
- setuptools_scm 6.3.2
- shortuuid 1.0.8
- six 1.16.0
- sleef 3.5.1
- smmap 4.0.0
- sqlalchemy 1.4.32
- sqlite 3.38.2
- stack_data 0.2.0
- tensorboard 2.4.0
- tensorboard-plugin-wit 1.6.0
- termcolor 1.1.0
- threadpoolctl 2.2.0
- tk 8.6.11
- tomli 1.2.2
- torchani 2.2.2
- torchmetrics 0.7.2
- tornado 6.1
- tqdm 4.63.0
- traitlets 5.1.1
- typed-ast 1.4.3
- typing-extensions 4.1.1
- typing_extensions 4.1.1
- tzdata 2022a
- urllib3 1.26.9
- urwid 2.1.1
- urwid_readline 0.13
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- wcwidth 0.2.5
- werkzeug 2.0.3
- wheel 0.37.1
- xorg-kbproto 1.0.7
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- xz 5.2.5
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- yarl 1.6.3
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- zeromq 4.3.4
- zipp 3.7.0
- zlib 1.2.11
- zstd 1.5.2