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GitHub / fjclark / ani_mmml_corrections

Scripts for carrying out mm->ml corrections with ANI

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/fjclark%2Fani_mmml_corrections

Stars: 1
Forks: 1
Open Issues: 0

License: gpl-2.0
Language: Jupyter Notebook
Repo Size: 4.92 MB
Dependencies: 376

Created: over 1 year ago
Updated: about 1 year ago
Last pushed: about 1 year ago
Last synced: about 1 year ago

Files

Readme

Dependencies

environment.yml conda

_libgcc_mutex 0.1
_openmp_mutex 4.5
absl-py 1.3.0
alabaster 0.7.12
alsa-lib 1.2.3.2
ambertools 22.0
anyio 3.6.2
argon2-cffi 21.3.0
argon2-cffi-bindings 21.2.0
arpack 3.7.0
arsenic 0.2.1
ase 3.22.1
asttokens 2.1.0
astunparse 1.6.3
attrs 22.1.0
babel 2.11.0
backcall 0.2.0
backports 1.0
backports.functools_lru_cache 1.6.4
beautifulsoup4 4.11.1
biopython 1.80
bleach 5.0.1
blosc 1.21.1
bokeh 2.4.3
boost 1.74.0
boost-cpp 1.74.0
brotli 1.0.9
brotli-bin 1.0.9
brotlipy 0.7.0
bzip2 1.0.8
c-ares 1.18.1
ca-certificates 2022.9.24
cached-property 1.5.2
cached_property 1.5.2
cairo 1.16.0
cerberus 1.3.4
certifi 2022.9.24
cffi 1.15.1
cftime 1.6.2
charset-normalizer 2.1.1
click 8.1.3
cloudpickle 2.2.0
clusterutils 0.3.1
colorama 0.4.6
contourpy 1.0.6
cryptography 38.0.3
cudatoolkit 11.7.0
cudnn 8.4.1.50
curl 7.86.0
cycler 0.11.0
cython 0.29.32
cytoolz 0.12.0
dask 2022.10.2
dask-core 2022.10.2
dask-jobqueue 0.8.1
dbus 1.13.6
debugpy 1.6.3
decorator 5.1.1
defusedxml 0.7.1
dicttoxml 1.7.4
distributed 2022.10.2
docopt 0.6.2
docutils 0.19
entrypoints 0.4
exceptiongroup 1.0.1
executing 1.2.0
expat 2.5.0
fasteners 0.17.3
fftw 3.3.10
fire 0.4.0
flask 2.2.2
flit-core 3.8.0
font-ttf-dejavu-sans-mono 2.37
font-ttf-inconsolata 3.000
font-ttf-source-code-pro 2.038
font-ttf-ubuntu 0.83
fontconfig 2.14.1
fonts-conda-ecosystem 1
fonts-conda-forge 1
fonttools 4.38.0
freetype 2.12.1
fsspec 2022.11.0
gettext 0.21.1
glib 2.74.1
glib-tools 2.74.1
greenlet 2.0.1
griddataformats 1.0.1
grpc-cpp 1.47.1
gsd 2.6.1
gst-plugins-base 1.20.2
gstreamer 1.20.3
h5py 3.7.0
hdf4 4.2.15
hdf5 1.12.2
heapdict 1.0.1
icu 69.1
idna 3.4
imagesize 1.4.1
importlib-metadata 5.0.0
importlib_metadata 5.0.0
importlib_resources 5.10.0
iniconfig 1.1.1
ipykernel 6.17.1
ipython 8.6.0
ipython_genutils 0.2.0
ipywidgets 8.0.2
itsdangerous 2.1.2
jax 0.3.24
jaxlib 0.3.22
jedi 0.18.1
jinja2 3.1.2
joblib 1.2.0
jpeg 9e
jsonschema 4.17.0
jupyter 1.0.0
jupyter_client 7.3.4
jupyter_console 6.4.4
jupyter_core 5.0.0
jupyter_server 1.23.2
jupyterlab_pygments 0.2.2
jupyterlab_widgets 3.0.3
keyutils 1.6.1
kiwisolver 1.4.4
krb5 1.19.3
lark-parser 0.12.0
lcms2 2.14
ld_impl_linux-64 2.39
lerc 4.0.0
libabseil 20220623.0
libblas 3.9.0
libbrotlicommon 1.0.9
libbrotlidec 1.0.9
libbrotlienc 1.0.9
libcblas 3.9.0
libclang 13.0.1
libcurl 7.86.0
libdeflate 1.14
libedit 3.1.20191231
libev 4.33
libevent 2.1.10
libffi 3.4.2
libgcc-ng 12.2.0
libgfortran-ng 12.2.0
libgfortran5 12.2.0
libglib 2.74.1
libgomp 12.2.0
libiconv 1.17
liblapack 3.9.0
libllvm11 11.1.0
libllvm13 13.0.1
libnetcdf 4.8.1
libnghttp2 1.47.0
libnsl 2.0.0
libogg 1.3.4
libopenblas 0.3.21
libopus 1.3.1
libpng 1.6.38
libpq 14.5
libprotobuf 3.20.1
libsodium 1.0.18
libsqlite 3.39.4
libssh2 1.10.0
libstdcxx-ng 12.2.0
libtiff 4.4.0
libuuid 2.32.1
libvorbis 1.3.7
libwebp-base 1.2.4
libxcb 1.13
libxkbcommon 1.0.3
libxml2 2.9.12
libxslt 1.1.33
libzip 1.9.2
libzlib 1.2.13
llvm-openmp 14.0.4
llvmlite 0.39.1
locket 1.0.0
lxml 4.8.0
lz4 4.0.2
lz4-c 1.9.3
lzo 2.10
magma 2.5.4
markupsafe 2.1.1
matplotlib-base 3.6.2
matplotlib-inline 0.1.6
mdanalysis 2.3.0
mdtraj 1.9.7
mistune 2.0.4
mkl 2022.1.0
mmtf-python 1.1.3
mpi 1.0
mpi4py 3.1.4
mpich 4.0.3
mpiplus v0.0.1
mrcfile 1.4.3
msgpack-python 1.0.4
munkres 1.1.4
mysql-common 8.0.31
mysql-libs 8.0.31
nbclassic 0.4.8
nbclient 0.7.0
nbconvert 7.2.5
nbconvert-core 7.2.5
nbconvert-pandoc 7.2.5
nbformat 5.7.0
nccl 2.14.3.1
ncurses 6.3
nest-asyncio 1.5.6
netcdf-fortran 4.6.0
netcdf4 1.6.1
networkx 2.8.8
ninja 1.11.0
nnpops 0.2
nose 1.3.7
notebook 6.5.2
notebook-shim 0.2.2
nspr 4.32
nss 3.78
numba 0.56.3
numexpr 2.7.3
numpy 1.23.4
numpydoc 1.5.0
ocl-icd 2.3.1
ocl-icd-system 1.0.0
openeye-toolkits 2022.1.1
openff-forcefields 2.0.0
openff-toolkit 0.10.6
openff-toolkit-base 0.10.6
openff-units 0.2.0
openff-utilities 0.1.7
openjpeg 2.5.0
openmm 8.0.0beta
openmm-torch 1.0beta
openmmforcefields 0.11.2
openmoltools 0.8.8
openssl 3.0.7
opt_einsum 3.3.0
packaging 21.3
packmol 20.010
pandas 1.5.1
pandoc 2.19.2
pandocfilters 1.5.0
parmed 3.4.3
parso 0.8.3
partd 1.3.0
patsy 0.5.3
pcre2 10.40
pdbfixer 1.8.1
perl 5.32.1
perses 0.10.1
pexpect 4.8.0
pickleshare 0.7.5
pillow 9.2.0
pint 0.20.1
pip 22.3
pixman 0.40.0
pkgutil-resolve-name 1.3.10
platformdirs 2.5.2
plotly 5.11.0
pluggy 1.0.0
prometheus_client 0.15.0
prompt-toolkit 3.0.32
prompt_toolkit 3.0.32
psutil 5.9.4
pthread-stubs 0.4
ptyprocess 0.7.0
pure_eval 0.2.2
pycairo 1.21.0
pycparser 2.21
pyflakes 2.5.0
pygments 2.13.0
pymbar 3.1.0
pyopenssl 22.1.0
pyparsing 3.0.9
pyqt 5.12.3
pyqt-impl 5.12.3
pyqt5-sip 4.19.18
pyqtchart 5.12
pyqtwebengine 5.12.1
pyrsistent 0.19.2
pysocks 1.7.1
pytables 3.7.0
pytest 7.2.0
python 3.9.13
python-constraint 1.4.0
python-dateutil 2.8.2
python-fastjsonschema 2.16.2
python_abi 3.9
pytorch 1.11.0
pytz 2022.6
pyyaml 5.4.1
pyzmq 24.0.1
qt 5.12.9
qtconsole 5.4.0
qtconsole-base 5.4.0
qtpy 2.3.0
rdkit 2022.09.1
re2 2022.06.01
readline 8.1.2
reportlab 3.5.68
requests 2.28.1
scikit-learn 1.1.3
scipy 1.9.3
seaborn 0.12.1
seaborn-base 0.12.1
send2trash 1.8.0
setuptools 65.5.0
setuptools-scm 6.3.2
setuptools_scm 6.3.2
six 1.16.0
sleef 3.5.1
smirnoff99frosst 1.1.0
snappy 1.1.9
sniffio 1.3.0
snowballstemmer 2.2.0
sortedcontainers 2.4.0
soupsieve 2.3.2.post1
sphinx 5.3.0
sphinxcontrib-applehelp 1.0.2
sphinxcontrib-devhelp 1.0.2
sphinxcontrib-htmlhelp 2.0.0
sphinxcontrib-jsmath 1.0.1
sphinxcontrib-qthelp 1.0.3
sphinxcontrib-serializinghtml 1.1.5
sqlalchemy 1.4.43
sqlite 3.39.4
stack_data 0.6.1
statsmodels 0.13.5
tbb 2021.6.0
tblib 1.7.0
tenacity 8.1.0
termcolor 2.1.0
terminado 0.17.0
threadpoolctl 3.1.0
tidynamics 1.0.0
tinycss2 1.2.1
tinydb 4.7.0
tk 8.6.12
tomli 2.0.1
toolz 0.12.0
torchani 2.2
tornado 6.1
tqdm 4.64.1
traitlets 5.5.0
typing-extensions 4.4.0
typing_extensions 4.4.0
tzdata 2022f
unicodedata2 15.0.0
urllib3 1.26.11
validators 0.18.2
wcwidth 0.2.5
webencodings 0.5.1
websocket-client 1.4.2
werkzeug 2.2.2
wheel 0.38.1
widgetsnbextension 4.0.3
xmltodict 0.13.0
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-libxt 1.2.1
xorg-renderproto 0.11.1
xorg-xextproto 7.3.0
xorg-xproto 7.0.31
xz 5.2.6
yaml 0.2.5
yank 0.25.2
zeromq 4.3.4
zict 2.2.0
zipp 3.10.0
zlib 1.2.13
zstd 1.5.2