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aisem23

Repository for the SCS Spring School on Digital Chemistry

aisem23_project

Dashboard for collaborative project at SCS Spring School 2023

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

awesome-python-chemistry

A curated list of Python packages related to chemistry

cas-number-validator

Oracle PL SQL Function to validate CAS Registry Numbers

cas_validation

Chemical Abstracts Service (CAS) Registry Number Validation

chemdataextractor

Automatically extract chemical information from scientific documents

cirpy

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

dashboard

A collection of open source projects relevant for industrial ecology practitioners, hosted on GitHub and beyond

dgl-lifesci

Python package for graph neural networks in chemistry and biology

dmds_language_models_for_reactions

drfp

An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.

dynamic_stock_model

Python class for dynamic stock modelling

indigo

Universal cheminformatics libraries, utilities and database search tools

molvs

Molecule Validation and Standardization

mongodb-chemistry

Ideas for chemical similarity searches in MongoDB.

odym

Open Dynamic Material Systems Model

opera

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.

pdfminer.six

Python PDF Parser -- fork with Python 2+3 support using six

py4chemoinformatics

Python for chemoinformatics

pyclassyfire

A python client for the ClassyFire API

rchemmass

Various Cheminformatic, Curation and Mass Spectrometry Functions