Vishal Siramshetty's repositories
awesome-db
User-friendly scripts and notebooks to parse chemistry and biology databases
VirtualSPARQLer
A Java desktop utility for querying a relational database (for e.g. SQL) via a virtual RDF graph based SPARQL endpoint.
assessing_mol_prediction_confidence
https://arxiv.org/abs/2102.11439
automated-qsar-framework
Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
awesome-cheminformatics
A curated list of awesome Cheminformatics libraries and software.
awesome-dataviz
:chart_with_upwards_trend: A curated list of awesome data visualization libraries and resources.
BBB-score
A script using RDKit to reproduce the BBB score reported by Gupta.
Chemical-Structure-Standardisation
This repository contains KNIME workflows used to standardise chemical structures
ChemPlot
A python package for chemical space visualization.
chemprop
Message Passing Neural Networks for Molecule Property Prediction
diffusion-metaflow
Running Stable Diffusion with Metaflow
Folder-Structure-Conventions
Folder / directory structure options and naming conventions for software projects
GoInChI
A HTTP GET client for format conversions both "to and from" InChI and InChIKey.
guacamol
Benchmarks for generative chemistry
metaflow
Build and manage real-life data science projects with ease.
MolVS
Molecule Validation and Standardization
ncats-adme
The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.nih.gov/adme/home
polarClust
Tool for converting a regular dendrogram to a circular one.
rdkit
The official sources for the RDKit library
rdkit_ipynb_tools
RDKit Tools for the IPython Notebook
resources
A Highly Opinionated List of Open Source Cheminformatics Resources
syba
Synthetic Bayesian Classification
TDC
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development