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GitHub / openforcefield / qca-dataset-submission

Data generation and submission scripts for the QCArchive ecosystem.

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/openforcefield%2Fqca-dataset-submission

Stars: 26
Forks: 5
Open Issues: 59

License: other
Language: Jupyter Notebook
Repo Size: 230 MB
Dependencies: 5,111

Created: almost 5 years ago
Updated: about 1 month ago
Last pushed: about 1 month ago
Last synced: about 1 month ago

Files

Readme

Dependencies

submissions/2019-03-06-Fragmenter_Stability-Benchmark/requirements.txt pypi

submissions/2019-05-01-OpenFF-Group1-Torsions/requirements.txt pypi

submissions/2019-06-25-smirnoff99Frost-coverage/requirements.txt pypi

submissions/2019-06-28-Nitrogen-grid-optimization/requirements.txt pypi

submissions/2019-07-01-smirnoff99Frost-coverage-torsion/requirements.txt pypi

submissions/2019-07-01-smirnoff99Frost-coverage-torsion/requirements2.txt pypi

submissions/2019-07-25-phenyl-set/requirements.txt pypi

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fragmenter0.0.2 *
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pysocks1.6.8py37_0 *
pytest-cov2.6.1py37_0 *
pytest4.3.1py37_0 *
python-dateutil2.8.0py37_0 *
python3.7.2haf84260_0 *
pytz2018.9py37_0 *
pyyaml5.1py37h1de35cc_0 *
pyzmq18.0.0py37h0a44026_0 *
qcelemental0.4.0 <pip>
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qcfractal0.7.2 *
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sip4.18.1py37h0a44026_2 *
six1.12.0py37_0 *
snowballstemmer1.2.1 <pip>
sphinx-rtd-theme0.4.3 <pip>
sphinxcontrib-websupport1.1.0 <pip>
sqlite3.27.2ha441bb4_0 *
statsmodels0.9.0py37h1d22016_0 *
terminado0.8.1py37_1 *
testpath0.4.2py37_0 *
tk8.6.8ha441bb4_0 *
tornado6.0.2py37h1de35cc_0 *
torsiondrive0.9.3py_0conda-forge *
torsionfit0 *
tqdm4.31.1 <pip>
traitlets4.3.2py37_0 *
untangle1.1.1 <pip>
urllib31.24.1py37_0 *
wcwidth0.1.7py37_0 *
webencodings0.5.1py37_1 *
wheel0.33.1py37_0 *
widgetsnbextension3.4.2py37_0 *
xz5.2.4h1de35cc_4 *
yaml0.1.7hc338f04_2 *
zeromq4.3.1h0a44026_3 *
zlib1.2.11h1de35cc_3 *
zstd1.3.7h5bba6e5_0 *

submissions/2019-11-07-TorsionDrive-Paper/requirements.txt pypi

submissions/2019-12-05-OpenFF-Benchmark-Primary-1-torsion/requirements.txt pypi

submissions/2019-12-09-Nitrogen-grid-optimization-2d/requirements.txt pypi

submissions/2020-01-15-Nitogen-grid-optimization-02-1dscans/requirements.txt pypi

submissions/2020-01-17-OpenFF-Benchmark-Full-1-torsion/requirements.txt pypi

submissions/2020-01-31-OpenFF-Group1-Torsions-2/requirements.txt pypi

submissions/2020-02-10-OpenFF-Group1-Torsions-3/requirements.txt pypi

submissions/2020-03-20-OpenFF-Gen-2-Optimization-Set-2-Coverage/requirements.txt pypi

submissions/2020-03-23-OpenFF-Gen-2-Torsion-Set-1-Roche-2/requirements 2.txt pypi

submissions/2020-03-23-OpenFF-Gen-2-Torsion-Set-1-Roche-2/requirements.txt pypi

submissions/2020-03-23-OpenFF-Gen-2-Torsion-Set-2-Coverage-2/requirements.txt pypi

submissions/2020-03-23-OpenFF-Gen-2-Torsion-Set-3-Pfizer-Discrepancy-2/requirements.txt pypi

submissions/2020-03-23-OpenFF-Gen-2-Torsion-Set-4-eMolecules-Discrepancy-2/requirements.txt pypi

submissions/2020-03-26-OpenFF-Gen-2-Torsion-Set-5-Bayer-2/requirements.txt pypi

submissions/2020-03-26-OpenFF-Gen-2-Torsion-Set-6-supplemental-2/requirements.txt pypi

submissions/2020-04-28-Fragmenter-test/requirements.txt pypi

.github/workflows/lifecycle-backlog.yml actions

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nschloe/action-cached-lfs-checkout v1 composite
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.github/workflows/lifecycle-error-cycle.yml actions

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conda-incubator/setup-miniconda v2 composite
nschloe/action-cached-lfs-checkout v1 composite
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.github/workflows/lifecycle-set-priority-computetag.yml actions

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conda-incubator/setup-miniconda v2 composite
nschloe/action-cached-lfs-checkout v1 composite
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.github/workflows/lifecycle-submission.yml actions

actions/cache v2 composite
conda-incubator/setup-miniconda v2 composite
nschloe/action-cached-lfs-checkout v1 composite
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.github/workflows/prod-envs-docker.yml actions

docker/build-push-action v1 composite
nschloe/action-cached-lfs-checkout v1 composite
softprops/turnstyle v1 composite

.github/workflows/prod-envs.yml actions

actions/cache v2 composite
conda-incubator/setup-miniconda v2 composite
nschloe/action-cached-lfs-checkout v1 composite
softprops/turnstyle v1 composite

.github/workflows/validation.yaml actions

actions/cache v2 composite
conda-incubator/setup-miniconda v2 composite
nschloe/action-cached-lfs-checkout v1 composite
trilom/file-changes-action v1.2.4 composite

devtools/docker/qcarchive-worker-openff/Dockerfile docker

condaforge/mambaforge latest build

submissions/2019-07-02 VEHICLe optimization dataset/environment.yml conda

alabaster 0.7.12
ambermini 16.16.0
asn1crypto 0.24.0
atomicwrites 1.3.0
attrs 19.1.0
babel 2.7.0
beautifulsoup4 4.7.1
bleach 3.1.0
boost 1.68.0
boost-cpp 1.68.0
bson 0.5.8
bzip2 1.0.6
ca-certificates 2019.6.16
cairo 1.16.0
certifi 2019.6.16
cffi 1.12.3
chardet 3.0.4
conda 4.7.5
conda-build 3.17.8
conda-package-handling 1.3.10
cryptography 2.7
decorator 4.4.0
defusedxml 0.5.0
docutils 0.14
entrypoints 0.3
fftw3f 3.3.4
filelock 3.0.10
fontconfig 2.13.1
freetype 2.10.0
gettext 0.19.8.1
glib 2.58.3
glob2 0.7
icu 58.2
idna 2.8
imagesize 1.1.0
importlib_metadata 0.18
ipython_genutils 0.2.0
jinja2 2.10.1
jpeg 9c
jsonschema 3.0.1
jupyter_core 4.4.0
libarchive 3.3.3
libblas 3.8.0
libcblas 3.8.0
libcxx 8.0.0
libcxxabi 8.0.0
libffi 3.2.1
libgcc 4.8.5
libgfortran 3.0.1
libiconv 1.15
liblapack 3.8.0
liblief 0.9.0
libpng 1.6.37
libsolv 0.7.4
libtiff 4.0.10
libxml2 2.9.9
lz4-c 1.8.3
lzo 2.10
m2r 0.2.1
mamba 0.0.3
markupsafe 1.1.1
mistune 0.8.4
more-itertools 4.3.0
msgpack-python 0.6.1
nbconvert 5.5.0
nbformat 4.4.0
nbsphinx 0.4.2
ncurses 6.1
networkx 2.3
nose 1.3.7
numexpr 2.6.9
numpy 1.16.4
numpydoc 0.8.0
olefile 0.46
openblas 0.3.5
openeye-toolkits 2019.4.2
openforcefield 0.4.1
openmm 7.3.1
openssl 1.1.1b
packaging 19.0
pandas 0.24.2
pandoc 2.7.3
pandocfilters 1.4.2
parmed 3.2.0
pcre 8.41
pillow 6.0.0
pip 19.1.1
pixman 0.38.0
pkginfo 1.5.0.1
pluggy 0.12.0
psutil 5.6.3
py 1.8.0
py-lief 0.9.0
pycairo 1.18.1
pycosat 0.6.3
pycparser 2.19
pygments 2.4.2
pymbar 3.0.3
pyopenssl 19.0.0
pyparsing 2.4.0
pyrsistent 0.15.2
pysocks 1.7.0
pytest 5.0.0
python 3.7.3
python-dateutil 2.8.0
python-libarchive-c 2.8
pytz 2019.1
pyyaml 5.1.1
rdkit 2019.03.1
readline 7.0
requests 2.22.0
ruamel_yaml 0.15.71
scipy 1.3.0
setuptools 41.0.1
six 1.12.0
snowballstemmer 1.9.0
soupsieve 1.9.2
sphinx 2.1.2
sphinx_bootstrap_theme 0.6.4
sphinxcontrib-applehelp 1.0.1
sphinxcontrib-devhelp 1.0.1
sphinxcontrib-htmlhelp 1.0.2
sphinxcontrib-jsmath 1.0.1
sphinxcontrib-qthelp 1.0.2
sphinxcontrib-serializinghtml 1.1.1
sqlite 3.28.0
testpath 0.3.1
tk 8.6.9
toml 0.10.0
tqdm 4.32.2
traitlets 4.3.2
urllib3 1.24.3
wcwidth 0.1.7
webencodings 0.5.1
wheel 0.33.4
xmltodict 0.12.0
xz 5.2.4
yaml 0.1.7
zipp 0.5.1
zlib 1.2.11
zstd 1.4.0

submissions/2019-07-05 OpenFF NCI250K Boron 1/environment.yml conda

alabaster 0.7.12
ambermini 16.16.0
appnope 0.1.0
arrow 0.13.2
asn1crypto 0.24.0
atomicwrites 1.3.0
attrs 19.1.0
babel 2.6.0
backcall 0.1.0
binaryornot 0.4.4
bleach 3.1.0
blosc 1.16.3
bokeh 1.1.0
boost 1.68.0
boost-cpp 1.68.0
bson 0.5.8
bzip2 1.0.6
ca-certificates 2019.6.16
cairo 1.16.0
certifi 2019.6.16
cffi 1.12.2
cftime 1.0.3.4
chardet 3.0.4
click 7.0
cloudpickle 0.8.1
conda 4.7.5
conda-env 2.6.0
conda-package-handling 1.3.10
cookiecutter 1.6.0
cryptography 2.6.1
cudatoolkit-dev 10.0
curl 7.64.1
cycler 0.10.0
cython 0.29.6
cytoolz 0.9.0.1
dask 1.2.0
dask-core 1.2.0
decorator 4.4.0
defusedxml 0.5.0
distributed 1.27.0
docutils 0.14
entrypoints 0.3
ffmpeg 4.1.1
fftw3f 3.3.4
fontconfig 2.13.1
freetype 2.10.0
future 0.17.1
gettext 0.19.8.1
glib 2.58.3
gmp 6.1.2
gnutls 3.6.5
hdf4 4.2.13
hdf5 1.10.4
heapdict 1.0.0
icu 58.2
idna 2.8
imagesize 1.1.0
ipykernel 5.1.0
ipython 7.4.0
ipython_genutils 0.2.0
ipywidgets 7.4.2
jedi 0.13.3
jinja2 2.10.1
jinja2-time 0.2.0
jpeg 9c
jsonschema 3.0.1
jupyter 1.0.0
jupyter_client 5.2.4
jupyter_console 6.0.0
jupyter_core 4.4.0
kiwisolver 1.0.1
krb5 1.16.3
lame 3.100
latexcodec 1.0.6
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numpy 1.15.4
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olefile 0.46
openblas 0.3.5
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openh264 1.8.0
openmm 7.4.0
openmoltools 0.8.3
openssl 1.1.1b
oset 0.1.3
packaging 19.0
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pandoc 2.7.2
pandocfilters 1.4.2
parmed 3.1.0
parso 0.4.0
partd 0.3.9
patsy 0.5.1
pbr 5.1.3
pcre 8.41
pexpect 4.7.0
pickleshare 0.7.5
pillow 6.0.0
pip 19.0.3
pixman 0.34.0
pluggy 0.9.0
poyo 0.4.2
progressbar2 3.38.0
prometheus_client 0.6.0
prompt_toolkit 2.0.9
psutil 5.6.1
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pybtex-docutils 0.2.1
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pycosat 0.6.3
pycparser 2.19
pygments 2.3.1
pymbar 3.0.3
pyopenssl 19.0.0
pyparsing 2.3.1
pyqt 5.6.0
pyrsistent 0.14.11
pysocks 1.6.8
pytables 3.5.1
pytest 4.4.0
pytest-runner 4.4
python 3.7.3
python-dateutil 2.8.0
python-libarchive-c 2.8
python-utils 2.3.0
python.app 1.2
pytz 2018.9
pyyaml 5.1
pyzmq 18.0.1
qt 5.6.2
qtconsole 4.4.3
rdkit 2018.09.1
readline 7.0
requests 2.21.0
ruamel_yaml 0.15.71
scikit-learn 0.20.3
scipy 1.3.0
seaborn 0.9.0
send2trash 1.5.0
setuptools 41.0.0
sip 4.18.1
six 1.12.0
snowballstemmer 1.2.1
sortedcontainers 2.1.0
sphinx 2.0.1
sphinx_bootstrap_theme 0.6.4
sphinxcontrib-applehelp 1.0.1
sphinxcontrib-bibtex 0.4.2
sphinxcontrib-devhelp 1.0.1
sphinxcontrib-htmlhelp 1.0.2
sphinxcontrib-jsmath 1.0.1
sphinxcontrib-qthelp 1.0.2
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tk 8.6.9
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zict 0.1.4
zlib 1.2.11
zstd 1.3.3

submissions/2019-09-07-Pfizer-discrepancy-optimization-dataset-1/environment.yml conda

alabaster 0.7.12
ambermini 16.16.0
appnope 0.1.0
asn1crypto 0.24.0
atomicwrites 1.3.0
attrs 19.1.0
awscli 1.16.232
babel 2.7.0
backcall 0.1.0
beautifulsoup4 4.8.0
bleach 3.1.0
blosc 1.17.0
boost 1.70.0
boost-cpp 1.70.0
botocore 1.12.222
bzip2 1.0.8
ca-certificates 2019.6.16
cairo 1.16.0
certifi 2019.6.16
cffi 1.12.3
cftime 1.0.3.4
chardet 3.0.4
click 7.0
cmiles 0.1.5
colorama 0.3.9
conda 4.7.11
conda-build 3.18.9
conda-package-handling 1.4.1
conda-verify 3.1.1
cryptography 2.7
curl 7.65.3
cython 0.29.13
dbus 1.13.6
decorator 4.4.0
defusedxml 0.5.0
docutils 0.15.2
entrypoints 0.3
expat 2.2.5
ffmpeg 4.2
fftw3f 3.3.4
filelock 3.0.10
fontconfig 2.13.1
fragmenter 0.0.4
freetype 2.10.0
future 0.17.1
gettext 0.19.8.1
glib 2.58.3
glob2 0.7
gmp 6.1.2
gnutls 3.6.5
hdf4 4.2.13
hdf5 1.10.5
icu 64.2
idna 2.8
imagesize 1.1.0
importlib_metadata 0.20
ipykernel 5.1.2
ipython 7.8.0
ipython_genutils 0.2.0
ipywidgets 7.5.1
jedi 0.15.1
jinja2 2.10.1
jmespath 0.9.4
jpeg 9c
jsonschema 3.0.2
jupyter 1.0.0
jupyter_client 5.3.1
jupyter_console 6.0.0
jupyter_core 4.4.0
krb5 1.16.3
lame 3.100
latexcodec 1.0.7
libarchive 3.3.3
libblas 3.8.0
libcblas 3.8.0
libcurl 7.65.3
libcxx 8.0.1
libcxxabi 8.0.1
libedit 3.1.20181209
libffi 3.2.1
libgcc 4.8.5
libgfortran 3.0.1
libiconv 1.15
liblapack 3.8.0
liblief 0.9.0
libnetcdf 4.6.2
libopenblas 0.3.7
libpng 1.6.37
libsodium 1.0.17
libssh2 1.8.2
libtiff 4.0.10
libxml2 2.9.9
libxslt 1.1.33
lxml 4.4.0
lz4-c 1.8.3
lzo 2.10
markupsafe 1.1.1
mdtraj 1.9.3
mistune 0.8.4
mock 3.0.5
more-itertools 7.2.0
mpiplus v0.0.1
msgpack-python 0.6.1
nbconvert 5.6.0
nbformat 4.4.0
ncurses 6.1
netcdf4 1.5.1.2
nettle 3.4.1
networkx 2.3
nose 1.3.7
notebook 6.0.1
numexpr 2.7.0
numpy 1.17.0
numpydoc 0.9.1
olefile 0.46
openeye-toolkits 2019.4.2
openh264 1.8.0
openmm 7.4.0
openmmtools 0.18.3
openssl 1.1.1c
oset 0.1.3
packaging 19.0
packmol 18.169
pandas 0.25.0
pandoc 2.7.3
pandocfilters 1.4.2
parmed 3.2.0
parso 0.5.1
pcre 8.41
pexpect 4.7.0
pickleshare 0.7.5
pillow 6.1.0
pint 0.9
pip 19.2.3
pixman 0.38.0
pkginfo 1.5.0.1
plotly 4.1.1
pluggy 0.12.0
prometheus_client 0.7.1
prompt_toolkit 2.0.9
psutil 5.6.3
ptyprocess 0.6.0
py 1.8.0
py-lief 0.9.0
py3dmol 0.8.0
pyasn1 0.4.6
pybtex 0.22.2
pybtex-docutils 0.2.1
pycairo 1.18.1
pycosat 0.6.3
pycparser 2.19
pydantic 0.32.2
pygments 2.4.2
pymbar 3.0.3
pyopenssl 19.0.0
pyparsing 2.4.2
pyqt 5.9.2
pyrsistent 0.15.4
pysocks 1.7.0
pytables 3.5.2
pytest 5.1.2
python 3.7.3
python-dateutil 2.8.0
python-libarchive-c 2.8
pytz 2019.2
pyyaml 5.1.2
pyzmq 18.0.2
qcelemental 0.7.0
qcportal 0.9.0
qt 5.9.7
qtconsole 4.5.5
rdkit 2019.03.2
readline 7.0
requests 2.22.0
retrying 1.3.3
ripgrep 11.0.2
rsa 3.4.2
ruamel_yaml 0.15.71
ruby 2.5.1
s3transfer 0.2.1
scipy 1.3.0
send2trash 1.5.0
setuptools 41.2.0
sip 4.19.8
six 1.12.0
snowballstemmer 1.9.0
soupsieve 1.9.3
sphinx 2.2.0
sphinxcontrib-applehelp 1.0.1
sphinxcontrib-bibtex 0.4.2
sphinxcontrib-devhelp 1.0.1
sphinxcontrib-htmlhelp 1.0.2
sphinxcontrib-jsmath 1.0.1
sphinxcontrib-qthelp 1.0.2
sphinxcontrib-serializinghtml 1.1.1
sqlite 3.29.0
terminado 0.8.2
testpath 0.4.2
tinydb 3.13.0
tk 8.6.9
tornado 6.0.3
tqdm 4.35.0
traitlets 4.3.2
travis-encrypt 0.7.2
urllib3 1.25.3
wcwidth 0.1.7
webencodings 0.5.1
wheel 0.33.6
widgetsnbextension 3.5.1
x264 1!152.20180806
xz 5.2.4
yaml 0.1.7
zeromq 4.3.2
zipp 0.6.0
zlib 1.2.11
zstd 1.4.0

submissions/2019-09-07-Pfizer-discrepancy-torsion-dataset-1/environment.yml conda

alabaster 0.7.12
alembic 1.1.0
ambermini 16.16.0
appnope 0.1.0
asn1crypto 0.24.0
atomicwrites 1.3.0
attrs 19.1.0
awscli 1.16.232
babel 2.7.0
backcall 0.1.0
bcrypt 3.1.6
beautifulsoup4 4.8.0
bleach 3.1.0
blosc 1.17.0
boost 1.70.0
boost-cpp 1.70.0
botocore 1.12.222
bson 0.5.8
bzip2 1.0.8
ca-certificates 2019.6.16
cairo 1.16.0
certifi 2019.6.16
cffi 1.12.3
cftime 1.0.3.4
chardet 3.0.4
click 7.0
cmiles 0.1.5
colorama 0.3.9
conda 4.7.11
conda-build 3.18.9
conda-package-handling 1.4.1
conda-verify 3.1.1
cryptography 2.7
curl 7.65.3
cython 0.29.13
dbus 1.13.6
decorator 4.4.0
defusedxml 0.5.0
docutils 0.15.2
entrypoints 0.3
expat 2.2.5
ffmpeg 4.2
fftw3f 3.3.4
filelock 3.0.10
fontconfig 2.13.1
forcebalance 1.6.0
fragmenter 0.0.4
freetype 2.10.0
future 0.17.1
gettext 0.19.8.1
glib 2.58.3
glob2 0.7
gmp 6.1.2
gnutls 3.6.5
hdf4 4.2.13
hdf5 1.10.5
icu 64.2
idna 2.8
imagesize 1.1.0
importlib_metadata 0.20
ipykernel 5.1.2
ipython 7.8.0
ipython_genutils 0.2.0
ipywidgets 7.5.1
jedi 0.15.1
jinja2 2.10.1
jmespath 0.9.4
jpeg 9c
jsonschema 3.0.2
jupyter 1.0.0
jupyter_client 5.3.1
jupyter_console 6.0.0
jupyter_core 4.4.0
krb5 1.16.3
lame 3.100
latexcodec 1.0.7
libarchive 3.3.3
libblas 3.8.0
libcblas 3.8.0
libcurl 7.65.3
libcxx 8.0.1
libcxxabi 8.0.1
libedit 3.1.20181209
libffi 3.2.1
libgcc 4.8.5
libgfortran 3.0.1
libiconv 1.15
liblapack 3.8.0
liblief 0.9.0
libnetcdf 4.6.2
libopenblas 0.3.7
libpng 1.6.37
libpq 11.2
libsodium 1.0.17
libssh2 1.8.2
libtiff 4.0.10
libxml2 2.9.9
libxslt 1.1.33
lxml 4.4.0
lz4-c 1.8.3
lzo 2.10
mako 1.1.0
markupsafe 1.1.1
mdtraj 1.9.3
mistune 0.8.4
mock 3.0.5
more-itertools 7.2.0
mpiplus v0.0.1
msgpack-python 0.6.1
nbconvert 5.6.0
nbformat 4.4.0
ncurses 6.1
netcdf4 1.5.1.2
nettle 3.4.1
networkx 2.3
nose 1.3.7
notebook 6.0.1
numexpr 2.7.0
numpy 1.17.0
numpydoc 0.9.1
olefile 0.46
openeye-toolkits 2019.4.2
openforcefield 0.5.0
openh264 1.8.0
openmm 7.4.0
openmmtools 0.18.3
openssl 1.1.1c
oset 0.1.3
packaging 19.0
packmol 18.169
pandas 0.25.0
pandoc 2.7.3
pandocfilters 1.4.2
parmed 3.2.0
parso 0.5.1
pcre 8.41
pexpect 4.7.0
pickleshare 0.7.5
pillow 6.1.0
pint 0.9
pip 19.2.3
pixman 0.38.0
pkginfo 1.5.0.1
plotly 4.1.1
pluggy 0.12.0
postgresql 11.2
prometheus_client 0.7.1
prompt_toolkit 2.0.9
psutil 5.6.3
psycopg2 2.8.2
ptyprocess 0.6.0
py 1.8.0
py-cpuinfo 5.0.0
py-lief 0.9.0
py3dmol 0.8.0
pyasn1 0.4.6
pybtex 0.22.2
pybtex-docutils 0.2.1
pycairo 1.18.1
pycosat 0.6.3
pycparser 2.19
pydantic 0.32.2
pygments 2.4.2
pymbar 3.0.3
pyopenssl 19.0.0
pyparsing 2.4.2
pyqt 5.9.2
pyrsistent 0.15.4
pysocks 1.7.0
pytables 3.5.2
pytest 5.1.2
python 3.7.3
python-dateutil 2.8.0
python-editor 1.0.4
python-libarchive-c 2.8
pytz 2019.2
pyyaml 5.1.2
pyzmq 18.0.2
qcelemental 0.7.0
qcengine 0.10.0
qcfractal 0.10.0
qcportal 0.9.0
qt 5.9.7
qtconsole 4.5.5
rdkit 2019.03.2
readline 7.0
requests 2.22.0
retrying 1.3.3
ripgrep 11.0.2
rsa 3.4.2
ruamel_yaml 0.15.71
ruby 2.5.1
s3transfer 0.2.1
scipy 1.3.0
send2trash 1.5.0
setuptools 41.2.0
sip 4.19.8
six 1.12.0
snowballstemmer 1.9.0
soupsieve 1.9.3
sphinx 2.2.0
sphinxcontrib-applehelp 1.0.1
sphinxcontrib-bibtex 0.4.2
sphinxcontrib-devhelp 1.0.1
sphinxcontrib-htmlhelp 1.0.2
sphinxcontrib-jsmath 1.0.1
sphinxcontrib-qthelp 1.0.2
sphinxcontrib-serializinghtml 1.1.1
sqlalchemy 1.3.8
sqlite 3.29.0
terminado 0.8.2
testpath 0.4.2
tinydb 3.13.0
tk 8.6.9
toml 0.10.0
tornado 6.0.3
tqdm 4.35.0
traitlets 4.3.2
travis-encrypt 0.7.2
urllib3 1.25.3
wcwidth 0.1.7
webencodings 0.5.1
wheel 0.33.6
widgetsnbextension 3.5.1
x264 1!152.20180806
xmltodict 0.12.0
xz 5.2.4
yaml 0.1.7
zeromq 4.3.2
zipp 0.6.0
zlib 1.2.11
zstd 1.4.0

submissions/2019-09-08-fda-optimization-dataset-1/environment.yml conda

alabaster 0.7.12
alembic 1.1.0
ambermini 16.16.0
appnope 0.1.0
arrow 0.15.0
asn1crypto 0.24.0
atomicwrites 1.3.0
attrs 19.1.0
awscli 1.16.232
babel 2.7.0
backcall 0.1.0
bcrypt 3.1.6
beautifulsoup4 4.8.0
binaryornot 0.4.4
bleach 3.1.0
blosc 1.17.0
boost 1.70.0
boost-cpp 1.70.0
botocore 1.12.222
bson 0.5.8
bzip2 1.0.8
ca-certificates 2019.6.16
cairo 1.16.0
certifi 2019.6.16
cffi 1.12.3
cftime 1.0.3.4
chardet 3.0.4
click 7.0
cmiles 0.1.5
colorama 0.3.9
conda 4.7.11
conda-build 3.18.9
conda-package-handling 1.4.1
conda-verify 3.1.1
cookiecutter 1.6.0
cryptography 2.7
curl 7.65.3
cython 0.29.13
dbus 1.13.6
decorator 4.4.0
defusedxml 0.5.0
docutils 0.15.2
entrypoints 0.3
expat 2.2.5
ffmpeg 4.2
fftw3f 3.3.4
filelock 3.0.10
fontconfig 2.13.1
forcebalance 1.6.0
fragmenter 0.0.4
freetype 2.10.0
future 0.17.1
gettext 0.19.8.1
glib 2.58.3
glob2 0.7
gmp 6.1.2
gnutls 3.6.5
hdf4 4.2.13
hdf5 1.10.5
icu 64.2
idna 2.8
imagesize 1.1.0
importlib_metadata 0.20
ipykernel 5.1.2
ipython 7.8.0
ipython_genutils 0.2.0
ipywidgets 7.5.1
jedi 0.15.1
jinja2 2.10.1
jinja2-time 0.2.0
jmespath 0.9.4
jpeg 9c
jsonschema 3.0.2
jupyter 1.0.0
jupyter_client 5.3.1
jupyter_console 6.0.0
jupyter_core 4.4.0
krb5 1.16.3
lame 3.100
latexcodec 1.0.7
libarchive 3.3.3
libblas 3.8.0
libcblas 3.8.0
libcurl 7.65.3
libcxx 8.0.1
libcxxabi 8.0.1
libedit 3.1.20181209
libffi 3.2.1
libgcc 4.8.5
libgfortran 3.0.1
libiconv 1.15
libidn2 2.1.1
liblapack 3.8.0
liblief 0.9.0
libnetcdf 4.6.2
libopenblas 0.3.7
libpng 1.6.37
libpq 11.2
libsodium 1.0.17
libssh2 1.8.2
libtiff 4.0.10
libunistring 0.9.10
libxml2 2.9.9
libxslt 1.1.33
lxml 4.4.0
lz4-c 1.8.3
lzo 2.10
mako 1.1.0
markupsafe 1.1.1
mdtraj 1.9.3
mistune 0.8.4
mock 3.0.5
more-itertools 7.2.0
mpiplus v0.0.1
msgpack-python 0.6.1
nbconvert 5.6.0
nbformat 4.4.0
ncurses 6.1
netcdf4 1.5.1.2
nettle 3.4.1
networkx 2.3
nose 1.3.7
notebook 6.0.1
numexpr 2.7.0
numpy 1.17.0
numpydoc 0.9.1
olefile 0.46
openeye-toolkits 2019.4.2
openforcefield 0.5.0
openh264 1.8.0
openmm 7.4.0
openmmtools 0.18.3
openssl 1.1.1c
oset 0.1.3
packaging 19.0
packmol 18.169
pandas 0.25.0
pandoc 2.7.3
pandocfilters 1.4.2
parmed 3.2.0
parso 0.5.1
pcre 8.41
pexpect 4.7.0
pickleshare 0.7.5
pillow 6.1.0
pint 0.9
pip 19.2.3
pixman 0.38.0
pkginfo 1.5.0.1
plotly 4.1.1
pluggy 0.12.0
postgresql 11.2
poyo 0.5.0
prometheus_client 0.7.1
prompt_toolkit 2.0.9
psutil 5.6.3
psycopg2 2.8.2
ptyprocess 0.6.0
py 1.8.0
py-cpuinfo 5.0.0
py-lief 0.9.0
py3dmol 0.8.0
pyasn1 0.4.6
pybtex 0.22.2
pybtex-docutils 0.2.1
pycairo 1.18.1
pycosat 0.6.3
pycparser 2.19
pydantic 0.32.2
pygments 2.4.2
pymbar 3.0.3
pyopenssl 19.0.0
pyparsing 2.4.2
pyqt 5.9.2
pyrsistent 0.15.4
pysocks 1.7.0
pytables 3.5.2
pytest 5.1.2
python 3.7.3
python-dateutil 2.8.0
python-editor 1.0.4
python-libarchive-c 2.8
pytz 2019.2
pyyaml 5.1.2
pyzmq 18.0.2
qcelemental 0.7.0
qcengine 0.10.0
qcfractal 0.10.0
qcportal 0.9.0
qt 5.9.7
qtconsole 4.5.5
rdkit 2019.03.2
readline 7.0
requests 2.22.0
retrying 1.3.3
ripgrep 11.0.2
rsa 3.4.2
ruamel_yaml 0.15.71
ruby 2.5.1
s3transfer 0.2.1
scipy 1.3.0
send2trash 1.5.0
setuptools 41.2.0
sip 4.19.8
six 1.12.0
snowballstemmer 1.9.0
soupsieve 1.9.3
sphinx 2.2.0
sphinxcontrib-applehelp 1.0.1
sphinxcontrib-bibtex 0.4.2
sphinxcontrib-devhelp 1.0.1
sphinxcontrib-htmlhelp 1.0.2
sphinxcontrib-jsmath 1.0.1
sphinxcontrib-qthelp 1.0.2
sphinxcontrib-serializinghtml 1.1.1
sqlalchemy 1.3.8
sqlite 3.29.0
terminado 0.8.2
testpath 0.4.2
tinydb 3.13.0
tk 8.6.9
toml 0.10.0
tornado 6.0.3
tqdm 4.35.0
traitlets 4.3.2
travis-encrypt 0.7.2
urllib3 1.25.3
wcwidth 0.1.7
webencodings 0.5.1
wget 1.20.1
wheel 0.33.6
whichcraft 0.6.1
widgetsnbextension 3.5.1
x264 1!152.20180806
xmltodict 0.12.0
xz 5.2.4
yaml 0.1.7
zeromq 4.3.2
zipp 0.6.0
zlib 1.2.11
zstd 1.4.0