rajarshi Goto Github PK

acs-twitter-visualization

Visualize ACS tweets using a tag cloud

augmented-xai

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00824-1)

aws-batch-python-tutorial

A tutorial for running python scripts using AWS Batch

bardplugins

Example plugins for the BARD API

cacm-article

case-studies

Code to download and analyse data from casesdatabase.com

cdk

The Chemistry Development Kit

cdk-paper-3

Repository with the Latex source code for the CDK III paper.

cdkdescui

CDK Descriptor GUI

cdkpcore

Pharmacophore Search Tool

chem.hadoop

Cheminformatics and Hadoop

chemblr

R Interface to ChEMBL

chemhadoop

Paper on cheminformatics, cloud and hadoop etc

covid-timeline

covid-timeline-1

A timeline of policies and covid in CT

cq-notebooks

Notebooks for answering competency questions

ctpa-fingerprints

Material for a talk presented at the CT Predictive Analytics group Sept 2014

ctpa-igraph

Material for a talk at CT Predictive Analytics, February 2016

ctrug-tweet

Code and most of the data for the presentation on sentiment scoring tweets using R at the CT R Users Group (May 15, 2012)

d3_clustergram

A d3.js clustergram visualization with zoom/pan and search.

datawarrior

Data Warrior from http://openmolecules.org/datawarrior/

elementalwords

Identify words form a dictionary that can be constructed solely from element symbols

genpubs

Generate formatted publication list from Endnote XML

jcheminf-editorial

jcheminf-pmml

Paper for JCheminf memorial issue on PMML & QSAR

lilly-medchem-rules

Implementation of Lilly Medchem Rules - J Med Chem 2012

maxbridgerings

Maximally Bridging Rings

metabo-sim

moltw

TreeWidth Calculations on Molecules

mongosim

Fingerprint similarity in MongoDB