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The Top 23 Machine Learning Cheminformatics Open Source Projects

Open source projects categorized as Machine Learning Cheminformatics
Categories > Science > Cheminformatics
Categories > Machine Learning > Machine Learning
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32most recent commit 4 months agopypi PyTDC} Downloads
Reinvent4 ⭐ 150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
most recent commit 3 months ago
Awesome Small Molecule Ml ⭐ 148
A curated list of resources for machine learning for small-molecule drug discovery
most recent commit 5 months ago
Ampl ⭐ 128
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
most recent commit 21 days ago
Mol2vec ⭐ 103
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
total releases 2most recent commit 4 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
Deepscreen ⭐ 85
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
most recent commit 3 years ago
Deepsmiles ⭐ 81
DeepSMILES - A variant of SMILES for use in machine-learning
dependent packages 1total releases 2most recent commit 3 years agopypi deepsmiles} Downloads
Clamp ⭐ 71
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
most recent commit 5 months ago
Ani1_dataset ⭐ 71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
total releases 3most recent commit 2 years ago
Chembl Downloader ⭐ 55
Write reproducible code for getting and processing ChEMBL
most recent commit 3 months ago
Selformer ⭐ 55
SELFormer: Molecular Representation Learning via SELFIES Language Models
most recent commit 2 months ago
Awesome Structural Bioinformatics ⭐ 54
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
most recent commit a year ago
Awesome Denovo Papers ⭐ 53
Awesome De novo drugs design papers
most recent commit 5 months ago
Molml ⭐ 36
A library to interface molecules and machine learning.
total releases 12most recent commit 5 years ago
Lemon ⭐ 22
A framework for rapidly mining structural information from the Protein Data Bank
total releases 5most recent commit 4 years 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
Robert ⭐ 17
Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.
most recent commit 5 months ago
Chemixnet ⭐ 16
Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations
most recent commit 4 years ago
Qsprpred ⭐ 14
A tool for creating Quantitative Structure Property Relationship (QSPR) models.
most recent commit 3 months ago
Aqml ⭐ 14
Amons-based quantum machine learning for quantum chemistry
most recent commit 2 years ago
Organic Chemistry Reaction Prediction Using Nmt ⭐ 13
organic chemistry reaction prediction using NMT with Attention
most recent commit 5 years ago
The 2 Most Depended On Machine Learning 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
Deepsmiles ⭐ 81
DeepSMILES - A variant of SMILES for use in machine-learning
dependent packages 1total releases 2latest release September 27, 2018most recent commit 3 years agopypi deepsmiles} Downloads
The 7 Latest Releases In Machine Learning Cheminformatics Open Source Projects
Hotpot ⭐ 11
A python package designed to communicate among various chemical and materials calculational tools
total releases 18latest release October 04, 2023most recent commit 6 months ago
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
Ani1_dataset ⭐ 71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
total releases 3latest release May 03, 2022most recent commit 2 years ago
Lemon ⭐ 22
A framework for rapidly mining structural information from the Protein Data Bank
total releases 5latest release June 02, 2020most recent commit 4 years ago
Molml ⭐ 36
A library to interface molecules and machine learning.
total releases 12latest release May 25, 2019most recent commit 5 years ago
Deepsmiles ⭐ 81
DeepSMILES - A variant of SMILES for use in machine-learning
dependent packages 1total releases 2latest release September 27, 2018most recent commit 3 years agopypi deepsmiles} Downloads
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