Pinned Repositories
ACS-Twitter-Visualization
Visualize ACS tweets using a tag cloud
cacm-article
cdkdescui
CDK Descriptor GUI
cdkpcore
Pharmacophore Search Tool
chemblr
R Interface to ChEMBL
moltw
TreeWidth Calculations on Molecules
mongosim
Fingerprint similarity in MongoDB
oss-desc
personal
Various personal projects, hacks, half baked ideas
rest-ws
REST Web Services
rajarshi's Repositories
rajarshi/chemblr
R Interface to ChEMBL
rajarshi/personal
Various personal projects, hacks, half baked ideas
rajarshi/cdkpcore
Pharmacophore Search Tool
rajarshi/cdkdescui
CDK Descriptor GUI
rajarshi/rgroup-pie
PoC code to generate a structure depictions with partial pie charts centered on R group atoms
rajarshi/elementalwords
Identify words form a dictionary that can be constructed solely from element symbols
rajarshi/maxbridgerings
Maximally Bridging Rings
rajarshi/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)
rajarshi/aws-batch-python-tutorial
A tutorial for running python scripts using AWS Batch
rajarshi/cdk
The Chemistry Development Kit
rajarshi/cdk-paper-3
Repository with the Latex source code for the CDK III paper.
rajarshi/covid-timeline
rajarshi/covid-timeline-1
A timeline of policies and covid in CT
rajarshi/cq-notebooks
Notebooks for answering competency questions
rajarshi/ctpa-igraph
Material for a talk at CT Predictive Analytics, February 2016
rajarshi/genpubs
Generate formatted publication list from Endnote XML
rajarshi/jcheminf-editorial
rajarshi/Lilly-Medchem-Rules
Implementation of Lilly Medchem Rules - J Med Chem 2012
rajarshi/NP-Likeness
Natural Product-likeness calculator v-2.1 : calculates natural product-likeness of small molecules based on open-data of natural products.
rajarshi/NTAP
This repository contains various analyses performed for the Neurofibromatosis Therapeutics Acceleration Program (NTAP).
rajarshi/pymde
Minimum-distortion embedding
rajarshi/r-chem-network
rajarshi/r-workshop-general
rajarshi/simple-graph
This is a simple graph database in SQLite, inspired by "SQLite as a document database"
rajarshi/spe
An R implementation of the Stochastic Proximity Embedding algorithm
rajarshi/Sterimol
Calculate Sterimol Parameters from Sructure Input/Output Files
rajarshi/swc
Material for SWC course
rajarshi/tmap
A very fast visualization library for large, high-dimensional data sets.
rajarshi/tools-thoughts
rajarshi/wSterimol
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents