Trending repositories for topic cheminformatics
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A curated list of resources for machine learning for small-molecule drug discovery
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A curated list of resources for machine learning for small-molecule drug discovery
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
SELFormer: Molecular Representation Learning via SELFIES Language Models
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Python package for graph neural networks in chemistry and biology
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
A curated list of resources for machine learning for small-molecule drug discovery
Experimental design and (multi-objective) bayesian optimization.
Interaction Fingerprints for protein-ligand complexes and more
SELFormer: Molecular Representation Learning via SELFIES Language Models
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A curated list of resources for machine learning for small-molecule drug discovery
Experimental design and (multi-objective) bayesian optimization.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Python package for graph neural networks in chemistry and biology
Interaction Fingerprints for protein-ligand complexes and more
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Python package for graph neural networks in chemistry and biology
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.
Experimental design and (multi-objective) bayesian optimization.
A curated list of Cheminformatics libraries and software.
SELFormer: Molecular Representation Learning via SELFIES Language Models
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Robust, flexible and resource-efficient pipelines using Go and the commandline
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
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.
Interaction Fingerprints for protein-ligand complexes and more
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.
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
SELFormer: Molecular Representation Learning via SELFIES Language Models
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
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.
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
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
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Experimental design and (multi-objective) bayesian optimization.
Replication of the Principal Odor Map paper by Brian K. Lee et al. (2023).
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
Virtual chemistry simultaion. Particle automata. Visualization of the behavior of particles in 2D and 3D space. Artifical life research.
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
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
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
A curated list of Cheminformatics libraries and software.
Python package for graph neural networks in chemistry and biology
Interaction Fingerprints for protein-ligand complexes and more
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
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 .
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
A curated list of resources for machine learning for small-molecule drug discovery
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
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...
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Experimental design and (multi-objective) bayesian optimization.
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
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.
Replication of the Principal Odor Map paper by Brian K. Lee et al. (2023).
SELFormer: Molecular Representation Learning via SELFIES Language Models
Downloads USPTO patents and finds molecules related to keyword queries
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
A curated list of online chemical engineering education resources
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.