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GitHub / choderalab / charge-datasets
AM1-BCC ELF10 small molecule training datasets
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/choderalab%2Fcharge-datasets
Stars: 6
Forks: 0
Open Issues: 2
License: other
Language: Python
Repo Size: 25.4 KB
Dependencies:
119
Created: over 4 years ago
Updated: over 1 year ago
Last pushed: over 1 year ago
Last synced: about 1 month ago
Files
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Dependencies
environment.yml
conda
- _libgcc_mutex 0.1
- atomicwrites 1.3.0
- attrs 19.1.0
- boost 1.70.0
- boost-cpp 1.70.0
- bzip2 1.0.8
- ca-certificates 2019.6.16
- cairo 1.16.0
- certifi 2019.6.16
- cmiles 0.1.5
- decorator 4.4.0
- fontconfig 2.13.1
- fragmenter 0.0.3
- freetype 2.10.0
- gettext 0.19.8.1
- glib 2.58.3
- icu 64.2
- importlib_metadata 0.18
- jpeg 9c
- libblas 3.8.0
- libcblas 3.8.0
- libffi 3.2.1
- libgcc-ng 9.1.0
- libgfortran-ng 7.3.0
- libiconv 1.15
- liblapack 3.8.0
- libopenblas 0.3.7
- libpng 1.6.37
- libstdcxx-ng 9.1.0
- libtiff 4.0.10
- libuuid 2.32.1
- libxcb 1.13
- libxml2 2.9.9
- lz4-c 1.8.3
- more-itertools 7.2.0
- ncurses 6.1
- networkx 2.3
- numpy 1.17.0
- olefile 0.46
- openeye-toolkits 2019.4.2
- openssl 1.1.1c
- packaging 19.0
- pandas 0.25.0
- pcre 8.41
- pillow 6.1.0
- pip 19.2.2
- pixman 0.38.0
- pluggy 0.12.0
- progressbar2 3.41.0
- pthread-stubs 0.4
- py 1.8.0
- pycairo 1.18.1
- pyparsing 2.4.2
- pytest 5.1.0
- pytest-runner 5.1
- python 3.7.3
- python-dateutil 2.8.0
- python-utils 2.3.0
- pytz 2019.2
- pyyaml 5.1.2
- rdkit 2019.03.4
- readline 8.0
- setuptools 41.0.1
- six 1.12.0
- sqlite 3.29.0
- tk 8.6.9
- tqdm 4.33.0
- wcwidth 0.1.7
- wheel 0.33.4
- xorg-kbproto 1.0.7
- xorg-libice 1.0.10
- xorg-libsm 1.2.3
- xorg-libx11 1.6.8
- 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
- xz 5.2.4
- yaml 0.1.7
- zipp 0.5.2
- zlib 1.2.11
- zstd 1.4.0
- amberlite ==22.0
- amberutils ==21.0
- certifi ==2022.6.15
- cython ==0.29.32
- fonttools ==4.34.4
- future ==0.18.2
- greenlet ==1.1.2
- h5py ==3.7.0
- importlib-metadata ==4.11.4
- kiwisolver ==1.4.4
- matplotlib ==3.5.2
- mdtraj ==1.9.7
- mmpbsa-py ==16.0
- numexpr ==2.8.3
- numpy ==1.23.1
- openeye-toolkits-python3-linux-x64 ==2022.1.1
- openmm ==7.7.0
- packmol-memgen ==1.2.3rc0
- pandas ==1.4.3
- parmed ==3.4.3
- pdb4amber ==22.0
- pillow ==9.2.0
- pluggy ==1.0.0
- pycairo ==1.21.0
- pymsmt ==22.0
- pytest ==7.1.2
- pytraj ==2.0.6
- reportlab ==3.5.68
- sander ==22.0
- scipy ==1.9.0
- setuptools ==63.4.1
- sqlalchemy ==1.4.39
- tables ==3.7.0
- unicodedata2 ==14.0.0