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GitHub / aspuru-guzik-group / Tartarus
A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aspuru-guzik-group%2FTartarus
Stars: 61
Forks: 5
Open Issues: 0
License: None
Language: Jupyter Notebook
Repo Size: 69.7 MB
Dependencies:
90
Created: over 2 years ago
Updated: 4 months ago
Last pushed: 8 months ago
Last synced: 3 months ago
Files
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Readme
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Dependencies
environment.yml
conda
- _libgcc_mutex 0.1
- _openmp_mutex 5.1
- blas 1.0
- boost 1.74.0
- boost-cpp 1.74.0
- bottleneck 1.3.5
- bzip2 1.0.8
- ca-certificates 2022.6.15
- cairo 1.16.0
- certifi 2022.6.15
- cffi 1.15.0
- crest 2.12
- cudatoolkit 11.3.1
- cycler 0.11.0
- expat 2.4.8
- fontconfig 2.14.0
- freetype 2.10.4
- glib 2.69.1
- greenlet 1.1.2
- icu 67.1
- intel-openmp 2022.0.1
- jpeg 9e
- kiwisolver 1.4.2
- ld_impl_linux-64 2.38
- libblas 3.9.0
- libcblas 3.9.0
- libffi 3.3
- libgcc-ng 11.2.0
- libgfortran-ng 12.1.0
- libgfortran5 12.1.0
- libgomp 11.2.0
- libiconv 1.16
- liblapack 3.9.0
- libpng 1.6.37
- libstdcxx-ng 11.2.0
- libtiff 4.0.10
- libuuid 2.32.1
- libxcb 1.13
- libxml2 2.9.10
- lz4-c 1.9.3
- matplotlib-base 3.4.3
- mkl 2022.0.1
- ncurses 6.3
- numexpr 2.8.0
- numpy 1.22.3
- olefile 0.46
- openbabel 3.1.1
- openssl 1.1.1q
- pandas 1.4.3
- pcre 8.45
- pillow 6.2.1
- pip 22.1.2
- pixman 0.38.0
- pthread-stubs 0.4
- pycairo 1.21.0
- pycparser 2.21
- pyparsing 3.0.9
- python 3.8.13
- python-dateutil 2.8.2
- python_abi 3.8
- pytorch 1.12.0
- pytorch-mutex 1.0
- pytz 2022.1
- rdkit 2022.03.2
- readline 8.1.2
- reportlab 3.5.68
- setuptools 61.2.0
- six 1.16.0
- sqlalchemy 1.4.13
- sqlite 3.38.5
- tk 8.6.12
- tornado 5.1.1
- typing_extensions 4.1.1
- wheel 0.37.1
- xorg-kbproto 1.0.7
- xorg-libice 1.0.10
- xorg-libsm 1.2.3
- xorg-libx11 1.7.2
- xorg-libxau 1.0.9
- xorg-libxdmcp 1.1.3
- xorg-libxext 1.3.4
- xorg-libxrender 0.9.10
- xorg-renderproto 0.11.1
- xorg-xextproto 7.3.0
- xorg-xproto 7.0.31
- xtb 6.4.1
- xtb-python 20.2
- xz 5.2.5
- zlib 1.2.12
- zstd 1.4.9