Pinned Repositories
aggregator-advisor-example
An example of a simple chemoinformatics-based website using Flask, SQLAlchemy, and RDAlchemy
analysis-scripts
Some simple scripts for analyzing lists of data, both paired & unpaired.
benchmarking_platform
chembl_beaker
RDKit and OSRA in the Bottle on Tornado
chembl_clippy
A cross-platform chemical structure rendering desktop app.
jir322.github.io
John's github site
rdalchemy
RDKit integration to SQLAlchemy
sea_cli
Command Line Interface for accessing http://sea.bkslab.org
sqlalchemy
Mirror of SQLAlchemy
standardiser
Molecular standardisation tool
jir322's Repositories
jir322/aggregator-advisor-example
An example of a simple chemoinformatics-based website using Flask, SQLAlchemy, and RDAlchemy
jir322/chembl_clippy
A cross-platform chemical structure rendering desktop app.
jir322/jir322.github.io
John's github site
jir322/rdalchemy
RDKit integration to SQLAlchemy
jir322/sea_cli
Command Line Interface for accessing http://sea.bkslab.org
jir322/sqlalchemy
Mirror of SQLAlchemy
jir322/standardiser
Molecular standardisation tool
jir322/analysis-scripts
Some simple scripts for analyzing lists of data, both paired & unpaired.
jir322/benchmarking_platform
jir322/chembl_beaker
RDKit and OSRA in the Bottle on Tornado
jir322/edesigner_core
jir322/GPCR-Bench
GPCR-Bench provides a high quality GPCR docking benchmarking set: 25 PDB structures covering all NR structures as of January 2015, and active and decoy compounds in the spirit of DUD.
jir322/NCATSFind
Chrome plugin for resolving / rendering chemical structures from names and images.
jir322/OICR-ZINC
Exported files from ZINC for use in OICR ICGC DCC and Collaboratory
jir322/open-data-registry
A registry of publicly available datasets on AWS
jir322/osra
OSRA source from http://cactus.nci.nih.gov/osra/
jir322/rdkit
The official sources for the RDKit library
jir322/SynthI
Open-source tool for synthons-based library design.
jir322/Virtual-Fragment-Spaces
This repository contains examples to generate virtual chemical spaces from a list of chemical transformations and building blocks