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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.

awesome-db

User-friendly scripts and notebooks to parse chemistry and biology databases

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

herg-docker

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

osrachem

An open source desktop application for extracting chemical structures from scientific articles in PDF format.

osracheminstall

polarclust

Tool for converting a regular dendrogram to a circular one.

pubmedminer

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

smileviz

A SMILES visualizer

syba

Synthetic Bayesian Classification

tdc

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development

virtualsparqler

A Java desktop utility for querying a relational database (for e.g. SQL) via a virtual RDF graph based SPARQL endpoint.