docking-org
The UCSF DOCK / ZINC / systems pharmacology development team develops software and databases for ligand discovery.
San Francisco, California
Pinned Repositories
Advisor-Batch-Query-Python-Script
AMIS
A Mouse Image Server
ChemInfTools
A collection of small scripts and utilities that would otherwise float around in other repositories
docktop
Fetch top scoring poses from DOCK results!
dude-z-benchmark
DUDEZ
OICR-ZINC
Exported files from ZINC for use in OICR ICGC DCC and Collaboratory
pydock3
Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
smilite
A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
transportal
Transportal
docking-org's Repositories
docking-org/ChemInfTools
A collection of small scripts and utilities that would otherwise float around in other repositories
docking-org/pydock3
Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
docking-org/dude-z-benchmark
docking-org/smilite
A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
docking-org/Advisor-Batch-Query-Python-Script
docking-org/AMIS
A Mouse Image Server
docking-org/DUDEZ
docking-org/OICR-ZINC
Exported files from ZINC for use in OICR ICGC DCC and Collaboratory
docking-org/transportal
Transportal
docking-org/cartblanche22
A molecule shopping cart and ZINC-22 search tool
docking-org/docktop
Fetch top scoring poses from DOCK results!
docking-org/aggregator-comparor
An example of a simple chemoinformatics-based website using Flask, SQLAlchemy, and RDAlchemy
docking-org/build-3d-tools
docking-org/fuse-rsync
A FUSE filesystem that lets you mount remote rsync modules
docking-org/ipython-hydra
Set of scripts to automatically launch iptyhon notebooks for each user who hits the page.
docking-org/open-data-registry
A registry of publicly available datasets on AWS
docking-org/openfda
openFDA is a research project to provide open APIs, raw data downloads, documentation and examples, and a developer community for an important collection of FDA public datasets.
docking-org/puppet-module-nfs
Puppet module for automagic set up of up nfs servers and clients. Storeconfigs is used for propogating configs to clients. Optional nfs4-support.
docking-org/pychembl
python/SQLAlchemy interface for EBI's ChEMBL database
docking-org/rdkit
The official sources for the RDKit library
docking-org/smart-proxy
RESTful proxies for DNS, DHCP, TFTP, BMC and Puppet
docking-org/spack
A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
docking-org/StarCluster
StarCluster is an open source cluster-computing toolkit for Amazon's Elastic Compute Cloud (EC2).
docking-org/SUBDOCK
sub-repository for SUBDOCK, so we can make it public
docking-org/Synt-On
Open-source tool for synthons-based library design.
docking-org/ZINC21-Tools
docking-org/zinc22-2d
2d preprocessing scripts for zinc22
docking-org/zinc22-3d
Repository for scripts relating to the dock3 ligand pipeline- the creation of db2 files.
docking-org/zinc22-3d-submit