Ecosyste.ms: Docker

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cford38/diffdock : latest

Docker image for performing small molecule docking with DiffDock (also includes JupyterLab).

Latest release: almost 2 years ago - 107 downloads - 244 dependencies

JSON

Dependencies

ubuntu/adduser 3.116ubuntu1
ubuntu/apt 1.6.14
ubuntu/base-files 10.1ubuntu2.11
ubuntu/base-passwd 3.5.44
ubuntu/bash 4.4.18-2ubuntu1.3
ubuntu/bsdutils 1:2.31.1-0.4ubuntu3.7
ubuntu/bzip2 1.0.6-8.1ubuntu0.2
ubuntu/ca-certificates 20211016~18.04.1
ubuntu/coreutils 8.28-1ubuntu1
ubuntu/curl 7.58.0-2ubuntu3.22
ubuntu/dash 0.5.8-2.10
ubuntu/debconf 1.5.66ubuntu1
ubuntu/debianutils 4.8.4
ubuntu/diffutils 1:3.6-1
ubuntu/dpkg 1.19.0.5ubuntu2.4
ubuntu/e2fsprogs 1.44.1-1ubuntu1.4
ubuntu/fdisk 2.31.1-0.4ubuntu3.7
ubuntu/findutils 4.6.0 git 20170828-2
ubuntu/gcc-8-base 8.4.0-1ubuntu1~18.04
ubuntu/git-man 1:2.17.1-1ubuntu0.15
ubuntu/git 1:2.17.1-1ubuntu0.15
ubuntu/gpgv 2.2.4-1ubuntu1.6
ubuntu/grep 3.1-2build1
ubuntu/gzip 1.6-5ubuntu1.2
ubuntu/hostname 3.20
ubuntu/init-system-helpers 1.51
ubuntu/krb5-locales 1.16-2ubuntu0.3
ubuntu/less 487-0.1
ubuntu/libacl1 2.2.52-3build1
ubuntu/libapt-pkg5.0 1.6.14
ubuntu/libasn1-8-heimdal 7.5.0 dfsg-1ubuntu0.3
ubuntu/libattr1 1:2.4.47-2build1
ubuntu/libaudit-common 1:2.8.2-1ubuntu1.1
ubuntu/libaudit1 1:2.8.2-1ubuntu1.1
ubuntu/libblkid1 2.31.1-0.4ubuntu3.7
ubuntu/libbsd0 0.8.7-1ubuntu0.1
ubuntu/libbz2-1.0 1.0.6-8.1ubuntu0.2
ubuntu/libc-bin 2.27-3ubuntu1.6
ubuntu/libc-dev-bin 2.27-3ubuntu1.6
ubuntu/libc6-dev 2.27-3ubuntu1.6
ubuntu/libc6 2.27-3ubuntu1.6
ubuntu/libcap-ng0 0.7.7-3.1
ubuntu/libcom-err2 1.44.1-1ubuntu1.4
ubuntu/libcurl3-gnutls 7.58.0-2ubuntu3.22
ubuntu/libcurl4 7.58.0-2ubuntu3.22
ubuntu/libdb5.3 5.3.28-13.1ubuntu1.1
ubuntu/libdebconfclient0 0.213ubuntu1
ubuntu/libedit2 3.1-20170329-1
ubuntu/liberror-perl 0.17025-1
ubuntu/libexpat1 2.2.5-3ubuntu0.9
ubuntu/libext2fs2 1.44.1-1ubuntu1.4
ubuntu/libfdisk1 2.31.1-0.4ubuntu3.7
ubuntu/libffi6 3.2.1-8
ubuntu/libgcc1 1:8.4.0-1ubuntu1~18.04
ubuntu/libgcrypt20 1.8.1-4ubuntu1.3
ubuntu/libgdbm-compat4 1.14.1-6
ubuntu/libgdbm5 1.14.1-6
ubuntu/libgmp10 2:6.1.2 dfsg-2
ubuntu/libgnutls30 3.5.18-1ubuntu1.5
ubuntu/libgpg-error0 1.27-6
ubuntu/libgssapi-krb5-2 1.16-2ubuntu0.3
ubuntu/libgssapi3-heimdal 7.5.0 dfsg-1ubuntu0.3
ubuntu/libhcrypto4-heimdal 7.5.0 dfsg-1ubuntu0.3
ubuntu/libheimbase1-heimdal 7.5.0 dfsg-1ubuntu0.3
ubuntu/libheimntlm0-heimdal 7.5.0 dfsg-1ubuntu0.3
ubuntu/libhogweed4 3.4.1-0ubuntu0.18.04.1
ubuntu/libhx509-5-heimdal 7.5.0 dfsg-1ubuntu0.3
ubuntu/libidn2-0 2.0.4-1.1ubuntu0.2
ubuntu/libjpeg-dev 8c-2ubuntu8
ubuntu/libjpeg-turbo8-dev 1.5.2-0ubuntu5.18.04.4
ubuntu/libjpeg-turbo8 1.5.2-0ubuntu5.18.04.4
ubuntu/libjpeg8-dev 8c-2ubuntu8
ubuntu/libjpeg8 8c-2ubuntu8
ubuntu/libk5crypto3 1.16-2ubuntu0.3
ubuntu/libkeyutils1 1.5.9-9.2ubuntu2.1
ubuntu/libkrb5-26-heimdal 7.5.0 dfsg-1ubuntu0.3
ubuntu/libkrb5-3 1.16-2ubuntu0.3
ubuntu/libkrb5support0 1.16-2ubuntu0.3
ubuntu/libldap-2.4-2 2.4.45 dfsg-1ubuntu1.11
ubuntu/libldap-common 2.4.45 dfsg-1ubuntu1.11
ubuntu/liblz4-1 0.0~r131-2ubuntu3.1
ubuntu/liblzma5 5.2.2-1.3ubuntu0.1
ubuntu/libmount1 2.31.1-0.4ubuntu3.7
ubuntu/libncurses5 6.1-1ubuntu1.18.04
ubuntu/libncursesw5 6.1-1ubuntu1.18.04
ubuntu/libnettle6 3.4.1-0ubuntu0.18.04.1
ubuntu/libnghttp2-14 1.30.0-1ubuntu1
ubuntu/libp11-kit0 0.23.9-2ubuntu0.1
ubuntu/libpam-modules-bin 1.1.8-3.6ubuntu2.18.04.3
ubuntu/libpam-modules 1.1.8-3.6ubuntu2.18.04.3
ubuntu/libpam-runtime 1.1.8-3.6ubuntu2.18.04.3
ubuntu/libpam0g 1.1.8-3.6ubuntu2.18.04.3
ubuntu/libpcre3 2:8.39-9ubuntu0.1
ubuntu/libperl5.26 5.26.1-6ubuntu0.6
ubuntu/libpng-dev 1.6.34-1ubuntu0.18.04.2
ubuntu/libpng16-16 1.6.34-1ubuntu0.18.04.2
ubuntu/libprocps6 2:3.3.12-3ubuntu1.2
ubuntu/libpsl5 0.19.1-5build1
ubuntu/libroken18-heimdal 7.5.0 dfsg-1ubuntu0.3
ubuntu/librtmp1 2.4 20151223.gitfa8646d.1-1
ubuntu/libsasl2-2 2.1.27~101-g0780600 dfsg-3ubuntu2.4
ubuntu/libsasl2-modules-db 2.1.27~101-g0780600 dfsg-3ubuntu2.4
ubuntu/libsasl2-modules 2.1.27~101-g0780600 dfsg-3ubuntu2.4
ubuntu/libseccomp2 2.5.1-1ubuntu1~18.04.2
ubuntu/libselinux1 2.7-2build2
ubuntu/libsemanage-common 2.7-2build2
ubuntu/libsemanage1 2.7-2build2
ubuntu/libsepol1 2.7-1ubuntu0.1
ubuntu/libsmartcols1 2.31.1-0.4ubuntu3.7
ubuntu/libsqlite3-0 3.22.0-1ubuntu0.7
ubuntu/libss2 1.44.1-1ubuntu1.4
ubuntu/libssl1.0.0 1.0.2n-1ubuntu5.10
ubuntu/libssl1.1 1.1.1-1ubuntu2.1~18.04.20
ubuntu/libstdc 6 8.4.0-1ubuntu1~18.04
ubuntu/libsystemd0 237-3ubuntu10.53
ubuntu/libtasn1-6 4.13-2
ubuntu/libtinfo5 6.1-1ubuntu1.18.04
ubuntu/libudev1 237-3ubuntu10.53
ubuntu/libunistring2 0.9.9-0ubuntu2
ubuntu/libuuid1 2.31.1-0.4ubuntu3.7
ubuntu/libwind0-heimdal 7.5.0 dfsg-1ubuntu0.3
ubuntu/libx11-6 2:1.6.4-3ubuntu0.4
ubuntu/libx11-data 2:1.6.4-3ubuntu0.4
ubuntu/libxau6 1:1.0.8-1ubuntu1
ubuntu/libxcb1 1.13-2~ubuntu18.04
ubuntu/libxdmcp6 1:1.1.2-3
ubuntu/libxext6 2:1.3.3-1
ubuntu/libxmuu1 2:1.1.2-2
ubuntu/libzstd1 1.3.3 dfsg-2ubuntu1.2
ubuntu/linux-libc-dev 4.15.0-189.200
ubuntu/login 1:4.5-1ubuntu2.3
ubuntu/lsb-base 9.20170808ubuntu1
ubuntu/mawk 1.3.3-17ubuntu3
ubuntu/mount 2.31.1-0.4ubuntu3.7
ubuntu/multiarch-support 2.27-3ubuntu1.6
ubuntu/ncurses-base 6.1-1ubuntu1.18.04
ubuntu/ncurses-bin 6.1-1ubuntu1.18.04
ubuntu/netbase 5.4
ubuntu/openssh-client 1:7.6p1-4ubuntu0.7
ubuntu/openssl 1.1.1-1ubuntu2.1~18.04.20
ubuntu/passwd 1:4.5-1ubuntu2.3
ubuntu/patch 2.7.6-2ubuntu1.1
ubuntu/perl-base 5.26.1-6ubuntu0.6
ubuntu/perl-modules-5.26 5.26.1-6ubuntu0.6
ubuntu/perl 5.26.1-6ubuntu0.6
ubuntu/procps 2:3.3.12-3ubuntu1.2
ubuntu/publicsuffix 20180223.1310-1
ubuntu/sed 4.4-2
ubuntu/sensible-utils 0.0.12
ubuntu/sysvinit-utils 2.88dsf-59.10ubuntu1
ubuntu/tar 1.29b-2ubuntu0.3
ubuntu/ubuntu-keyring 2018.09.18.1~18.04.2
ubuntu/util-linux 2.31.1-0.4ubuntu3.7
ubuntu/wget 1.19.4-1ubuntu2.2
ubuntu/xauth 1:1.0.10-1
ubuntu/zlib1g-dev 1:1.2.11.dfsg-0ubuntu2.1
ubuntu/zlib1g 1:1.2.11.dfsg-0ubuntu2.1

python 3.7.13

Jinja2 2.10.1
MarkupSafe 2.0.1
Pillow 9.0.1
PySocks 1.7.1
PyYAML 6.0
Pygments 2.11.2
argh 0.26.2
backcall 0.2.0
beautifulsoup4 4.11.1
biopandas 0.4.1
biopython 1.79
brotlipy 0.7.0
certifi 2022.6.15
cffi 1.15.0
chardet 4.0.0
charset-normalizer 2.0.4
colorama 0.4.4
conda-build 3.21.9
conda-content-trust 0 unknown
conda-package-handling 1.8.1
conda 4.13.0
cryptography 37.0.1
decorator 5.1.1
e3nn 0.5.0
fair-esm 1.0.2
filelock 3.6.0
glob2 0.7
idna 3.3
ipython-autotime 0.3.1
ipython 7.31.1
jedi 0.18.1
joblib 1.2.0
libarchive-c 2.9
matplotlib-inline 0.1.2
mkl-fft 1.3.1
mkl-random 1.2.2
mkl-service 2.4.0
mpmath 1.2.1
networkx 2.6.3
numpy 1.21.5
opt-einsum-fx 0.1.4
opt-einsum 3.3.0
packaging 23.0
pandas 1.3.5
parso 0.8.3
pexpect 4.8.0
pickleshare 0.7.5
pip 22.1.2
pkginfo 1.8.2
pkgtools 0.7.3
prompt-toolkit 3.0.20
psutil 5.8.0
ptyprocess 0.7.0
py3Dmol 1.8.1
pyOpenSSL 22.0.0
pycosat 0.6.3
pycparser 2.21
pyg 0.7.1
pyparsing 3.0.9
python-dateutil 2.8.2
pytz 2022.1
rdkit-pypi 2022.3.5
requests 2.27.1
ruamel-yaml-conda 0.15.100
scikit-learn 1.0.2
scipy 1.7.3
setuptools 61.2.0
six 1.16.0
soupsieve 2.3.1
spyrmsd 0.5.2
sympy 1.10.1
threadpoolctl 3.1.0
torch-cluster 1.6.0 pt112cu113
torch-geometric 2.3.0
torch-scatter 2.1.0 pt112cu113
torch-sparse 0.6.16 pt112cu113
torch 1.12.1 cu113
torchmetrics 0.11.0
torchtext 0.13.1
torchvision 0.13.1
tqdm 4.63.0
traitlets 5.1.1
typing_extensions 4.3.0
urllib3 1.26.8
wcwidth 0.2.5
wheel 0.37.1