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The Top 23 Cheminformatics Open Source Projects

Open source projects categorized as Cheminformatics
Categories > Science > Cheminformatics
Chemalot ⭐ 31
chemalot: a command-line cheminformatics open-source package
most recent commit a year ago
Cdkbook ⭐ 30
Groovy Cheminformatics with the Chemistry Development Kit
most recent commit 9 months ago
Ncdk ⭐ 28
The Chemistry Development Kit ported to .NET
dependent packages 1total releases 20most recent commit a year agonuget NCDK} Downloads
Chemcore ⭐ 28
A cheminformatics toolkit for Rust.
total releases 8most recent commit 3 years ago
Rcpi ⭐ 28
Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.
most recent commit 10 months ago
Patentchem ⭐ 27
Downloads USPTO patents and finds molecules related to keyword queries
most recent commit 5 months ago
Web_molkit ⭐ 27
Web Molecular Toolkit: cheminformatics functionality in TypeScript
most recent commit 3 months ago
Q2 Qemistree ⭐ 24
Hierarchical orderings for mass spectrometry data. Canonically pronounced "chemis-tree".
most recent commit a year ago
Docker Recipes ⭐ 24
🐳 Dockerfiles to build Galaxy images
most recent commit 8 months ago
Stk Vis ⭐ 23
A cross-platform application for visualization of molecular databases.
most recent commit 2 years ago
Amidd ⭐ 23
Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
most recent commit 4 months ago
Maxsmi ⭐ 23
maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
total releases 2most recent commit a year ago
Dst ⭐ 22
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
most recent commit 9 months ago
Lemon ⭐ 22
A framework for rapidly mining structural information from the Protein Data Bank
total releases 5most recent commit 4 years ago
Mx ⭐ 21
Essential Cheminformatics
most recent commit 14 years ago
Tucan ⭐ 20
A molecular identifier and descriptor for all domains of chemistry.
most recent commit 4 months ago
Pyada ⭐ 20
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
most recent commit 3 months ago
Icsg3d ⭐ 20
3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
most recent commit 2 years ago
Version3 2 ⭐ 20
Version 2022 (3.2) of Chem4Word - A Chemistry Add-In for Microsoft Word
most recent commit 3 months ago
Padme ⭐ 20
This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep learning.
most recent commit 5 years ago
Genui ⭐ 19
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
most recent commit 2 years ago
Homebrew Cheminformatics ⭐ 19
Cheminformatics formulae for the Homebrew package manager
most recent commit 6 years ago
Mocca ⭐ 19
Open-source Python project to analyze HPLC–DAD raw data.
total releases 1most recent commit a year ago
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