schatzsc

sage-archive-2023-02-01

This repository used to be the user-facing mirror of the Sage source tree. As Sage development migrated on 2023-02-01 from https://trac.sagemath.org/ to our new repository on GitHub, https://github.com/sagemath/sage, we have renamed and archived this repository.

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

ketcher

Web-based molecule sketcher

geometric-gnn-dojo

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

PubChemPy

Python wrapper for the PubChem PUG REST API.

compas

Core packages of the COMPAS framework.

biocypher

A unifying framework for biomedical research knowledge graphs

nmrglue

A module for working with NMR data in Python

matchms

Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.

molfeat

molfeat - the hub for all your molecular featurizers

molSimplify

molSimplify code

alphapept

A modular, python-based framework for mass spectrometry. Powered by nbdev.

chemnlp

ChemNLP project

Cheminformatics-Teaching-Material

Resources, Code, and Other things I use to teach Cheminformatics.

article-downloader

Uses publisher APIs to programmatically retrieve scientific journal articles for text mining.

radioactivedecay

A Python package for radioactive decay modelling that supports 1252 radionuclides, decay chains, branching, and metastable states.

RawTools

RawTools is an open-source and freely available package designed to perform scan data parsing and quantification, and quality control analysis of Thermo Orbitrap raw mass spectrometer files from data-dependent acquisition experiments.

MassSpecCodingClub

A community dedicated to education of computer coding applied to mass spectrometry applications.

tmQM

tmQM dataset files

scott

Scott is a python library to compute, for any fully-labelled (edge and node) graph, a canonical tree representative of its isomorphism class, that can be derived into a canonical trace (string) or adjacency matrix

balsa

Reference implementation for the Balsa molecular line notation.

euclid

Python library for graphics-related maths

tmQMg-L

Repository for the tmQMg-L dataset files.

MolPaintJS

Pure HTML5 / JavaScript molecular editor / viewer

chemical-kinetics

A python module to load, fit and plot (electro)chemical kinetics data.

PaperScraper

Python code to scrape raw text from Wiley journals, particularly ESPL.

HRMSChecker

ctcore

Precision tools for processing molfile, SDfile, and other CTfile formats.

InChI-Web-Demo

chemnlp_labjournal

ChemNLP lab journal