Trending repositories for topic cheminformatics
Python package for graph neural networks in chemistry and biology
Searching for structural similarities across billions of molecules in milliseconds
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generat...
Scikit-learn compatible library for molecular fingerprints
Searching for structural similarities across billions of molecules in milliseconds
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generat...
Scikit-learn compatible library for molecular fingerprints
Python package for graph neural networks in chemistry and biology
Scikit-learn compatible library for molecular fingerprints
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Python package for graph neural networks in chemistry and biology
Robust, flexible and resource-efficient pipelines using Go and the commandline
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
Searching for structural similarities across billions of molecules in milliseconds
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generat...
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
A curated list of Cheminformatics libraries and software.
Scikit-learn compatible library for molecular fingerprints
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
Searching for structural similarities across billions of molecules in milliseconds
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generat...
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Python package for graph neural networks in chemistry and biology
Robust, flexible and resource-efficient pipelines using Go and the commandline
A curated list of Cheminformatics libraries and software.
Scikit-learn compatible library for molecular fingerprints
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Searching for structural similarities across billions of molecules in milliseconds
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Experimental design and (multi-objective) bayesian optimization.
A curated list of Cheminformatics libraries and software.
Universal cheminformatics toolkit, utilities and database search tools
Interaction Fingerprints for protein-ligand complexes and more
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
Searching for structural similarities across billions of molecules in milliseconds
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
Scikit-learn compatible library for molecular fingerprints
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
A system for rapid identification and analysis of metal-organic frameworks
Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
Experimental design and (multi-objective) bayesian optimization.
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real num...
Universal cheminformatics toolkit, utilities and database search tools
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generat...
LLM Agent that leverages cheminformatics tools to provide informed responses.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Scikit-learn compatible library for molecular fingerprints
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Experimental design and (multi-objective) bayesian optimization.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
A curated list of Cheminformatics libraries and software.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Interaction Fingerprints for protein-ligand complexes and more
Python package for graph neural networks in chemistry and biology
A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai
Universal cheminformatics toolkit, utilities and database search tools
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Searching for structural similarities across billions of molecules in milliseconds
Scikit-learn compatible library for molecular fingerprints
A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real num...
Virtual chemistry simultaion. Particle automata. Visualization of the behavior of particles in 2D and 3D space. Artifical life research.
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
Searching for structural similarities across billions of molecules in milliseconds
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Experimental design and (multi-objective) bayesian optimization.
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
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.
Downloads USPTO patents and finds molecules related to keyword queries
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
SELFormer: Molecular Representation Learning via SELFIES Language Models
Replication of the Principal Odor Map paper by Brian K. Lee et al. (2023).