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The Top 23 Jupyter Notebook Cheminformatics Open Source Projects

Open source projects categorized as Jupyter Notebook Cheminformatics
Categories > Science > Cheminformatics
Categories > Data Processing > Jupyter Notebook
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32most recent commit 4 months agopypi PyTDC} Downloads
Release ⭐ 232
Deep Reinforcement Learning for de-novo Drug Design
most recent commit 2 years ago
Jupyter_dock ⭐ 215
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
most recent commit 8 months ago
Mols2grid ⭐ 195
Interactive molecule viewer for 2D structures
dependent packages 2total releases 19most recent commit 4 months agopypi mols2grid} Downloads
Smiles Transformer ⭐ 154
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
most recent commit 2 years ago
Py4chemoinformatics ⭐ 147
Python for chemoinformatics
most recent commit 3 years ago
Cheminformatics ⭐ 114
Facilitates searching, screening, and organizing large chemical databases
most recent commit 2 years ago
Intro_pharma_ai ⭐ 101
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
most recent commit 4 months ago
Lstm_chem ⭐ 91
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
most recent commit 3 years ago
Bofire ⭐ 91
Experimental design and (multi-objective) bayesian optimization.
dependent packages 1total releases 7most recent commit 3 months agopypi bofire} Downloads
Reinventcommunity ⭐ 75
most recent commit 2 years ago
Drugex ⭐ 74
De Novo Drug Design with RNNs and Transformers
most recent commit 7 months ago
Chemplot ⭐ 70
A python package for chemical space visualization.
dependent packages 1total releases 10most recent commit a year agopypi chemplot} Downloads
Chembl Downloader ⭐ 55
Write reproducible code for getting and processing ChEMBL
most recent commit 3 months ago
Py4chemoinformatics ⭐ 53
Python for chemoinformatics
most recent commit 3 years ago
Smiles X ⭐ 38
Autonomous characterization of molecular compounds from small datasets without descriptors
most recent commit a year ago
Workshop ⭐ 35
most recent commit 3 years ago
Chembience ⭐ 33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
most recent commit 2 years 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
Pyada ⭐ 20
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
most recent commit 3 months ago
Molecular Vae ⭐ 19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
most recent commit 3 years ago
Mocca ⭐ 19
Open-source Python project to analyze HPLC–DAD raw data.
total releases 1most recent commit a year ago
Cmiles ⭐ 17
Generate canonical molecule identifiers for quantum chemistry database
total releases 2most recent commit 3 years ago
The 4 Most Depended On Jupyter Notebook Cheminformatics Open Source Projects
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32latest release January 27, 2023most recent commit 4 months agopypi PyTDC} Downloads
Mols2grid ⭐ 195
Interactive molecule viewer for 2D structures
dependent packages 2total releases 19latest release December 21, 2023most recent commit 4 months agopypi mols2grid} Downloads
Chemplot ⭐ 70
A python package for chemical space visualization.
dependent packages 1total releases 10latest release September 27, 2022most recent commit a year agopypi chemplot} Downloads
Bofire ⭐ 91
Experimental design and (multi-objective) bayesian optimization.
dependent packages 1total releases 7latest release November 09, 2023most recent commit 3 months agopypi bofire} Downloads
The 9 Latest Releases In Jupyter Notebook Cheminformatics Open Source Projects
Mols2grid ⭐ 195
Interactive molecule viewer for 2D structures
dependent packages 2total releases 19latest release December 21, 2023most recent commit 4 months agopypi mols2grid} Downloads
Spectrafp ⭐ 7
A package to perform fingerprints from spectroscopy datas.
total releases 5latest release November 27, 2023most recent commit 3 months ago
Bofire ⭐ 91
Experimental design and (multi-objective) bayesian optimization.
dependent packages 1total releases 7latest release November 09, 2023most recent commit 3 months agopypi bofire} Downloads
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32latest release January 27, 2023most recent commit 4 months agopypi PyTDC} Downloads
Chemplot ⭐ 70
A python package for chemical space visualization.
dependent packages 1total releases 10latest release September 27, 2022most recent commit a year agopypi chemplot} Downloads
Mocca ⭐ 19
Open-source Python project to analyze HPLC–DAD raw data.
total releases 1latest release August 31, 2022most recent commit a year ago
Pysmash ⭐ 10
Smash molecule and obtain significant fragments
total releases 1latest release May 14, 2021most recent commit 3 years ago
Cmiles ⭐ 17
Generate canonical molecule identifiers for quantum chemistry database
total releases 2latest release November 24, 2020most recent commit 3 years ago
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