Adafede

chemprop

Message Passing Neural Networks for Molecule Property Prediction

bioicons

A library of free open source icons for science illustrations in biology and chemistry

ggkegg

Analyzing and visualizing KEGG information using the grammar of graphics

mzmine

mzmine source code repository

toytree

A minimalist tree plotting library using toyplot graphs

emphatic

Highlighting R output in the console

rdeditor

Simple RDKit molecule editor GUI using PySide

yyjsonr

Fast JSON package for R

knowledge-graph-forum

Knowledge Graph Forum, Switzerland

PhiML

Intuitive scientific computing with dimension types for Jax, PyTorch, TensorFlow & NumPy

mist

Encoding MS/MS spectra using formula transformers for inferring molecular properties

molsetrep

Molecular Set Representation Learning

manubot-ai-editor

waystation

Automatically archive your repository's GitHub Pages in the Wayback Machine.

theia

mapchiral

Chiral version of the MinHashed Atom-Pair Fingerprint

semanticchemistry

Chemical Information Ontology

awesome-mass-spectral-libraries

colourlookup

Technical demonstration of hash lookup for R colour names

abroad-re

Towards an end-to-end Relation Extraction system for the natural product literature: datasets, strategies and models

lotus-search

https://search.nprod.net/

lotus-processor

typer_rdkit

annotation_validation

Validation of small molecule annotations

mol_search

Playing with molecule searching

emikg

Python package to handle the complete pipeline and APIs relative to EMIKG graph

natprodlit

Repository with articles about natural products where the original structure was misasigned.

prop-eth-ord-explore-template

nap-queries

Soon we'll explain

nap-web

Soon we'll explain