rajarshi

chemblr

R Interface to ChEMBL

personal

Various personal projects, hacks, half baked ideas

cdkpcore

Pharmacophore Search Tool

cdkdescui

CDK Descriptor GUI

rgroup-pie

PoC code to generate a structure depictions with partial pie charts centered on R group atoms

elementalwords

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

maxbridgerings

Maximally Bridging Rings

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

cdk

The Chemistry Development Kit

cdk-paper-3

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

covid-timeline

covid-timeline-1

A timeline of policies and covid in CT

cq-notebooks

Notebooks for answering competency questions

ctpa-igraph

Material for a talk at CT Predictive Analytics, February 2016

genpubs

Generate formatted publication list from Endnote XML

jcheminf-editorial

Lilly-Medchem-Rules

Implementation of Lilly Medchem Rules - J Med Chem 2012

NP-Likeness

Natural Product-likeness calculator v-2.1 : calculates natural product-likeness of small molecules based on open-data of natural products.

NTAP

This repository contains various analyses performed for the Neurofibromatosis Therapeutics Acceleration Program (NTAP).

pymde

Minimum-distortion embedding

r-chem-network

r-workshop-general

simple-graph

This is a simple graph database in SQLite, inspired by "SQLite as a document database"

spe

An R implementation of the Stochastic Proximity Embedding algorithm

Sterimol

Calculate Sterimol Parameters from Sructure Input/Output Files

swc

Material for SWC course

tmap

A very fast visualization library for large, high-dimensional data sets.

tools-thoughts

wSterimol

Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents