Trending repositories for topic cheminformatics
Experimental design and (multi-objective) bayesian optimization.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Experimental design and (multi-objective) bayesian optimization.
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
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.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Experimental design and (multi-objective) bayesian optimization.
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
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.
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.
Experimental design and (multi-objective) bayesian optimization.
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
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.
Interaction Fingerprints for protein-ligand complexes and more
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
A curated list of Cheminformatics libraries and software.
A curated list of online chemical engineering education resources
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.
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
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.
SELFormer: Molecular Representation Learning via SELFIES Language 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.
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
A curated list of online chemical engineering education resources
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
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
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)
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
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...
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
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
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Universal cheminformatics toolkit, utilities and database search tools
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.
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.
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.
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse