Trending repositories for topic cheminformatics
SELFormer: Molecular Representation Learning via SELFIES Language Models
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
SELFormer: Molecular Representation Learning via SELFIES Language Models
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
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 online chemical engineering education resources
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
SELFormer: Molecular Representation Learning via SELFIES Language Models
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
Python package for graph neural networks in chemistry and biology
A curated list of online chemical engineering education resources
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.
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Python package for graph neural networks in chemistry and biology
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.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Experimental design and (multi-objective) bayesian optimization.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
A curated list of resources for machine learning for small-molecule drug discovery
A curated list of Cheminformatics libraries and software.
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
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
A curated list of online chemical engineering education resources
Interaction Fingerprints for protein-ligand complexes and more
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.
Parsers for chromatography data in R (HPLC-DAD/UV, GC-FID, MS)
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
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Downloads USPTO patents and finds molecules related to keyword queries
Experimental design and (multi-objective) bayesian optimization.
A curated list of resources for machine learning for small-molecule drug discovery
A curated list of online chemical engineering education resources
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"
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
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
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
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
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.
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Virtual chemistry simultaion. Particle automata. Visualization of the behavior of particles in 2D and 3D space. Artifical life research.
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
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...
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.
Experimental design and (multi-objective) bayesian optimization.
Searching for structural similarities across billions of molecules in milliseconds
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).
Parsers for chromatography data in R (HPLC-DAD/UV, GC-FID, MS)
SELFormer: Molecular Representation Learning via SELFIES Language Models
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Downloads USPTO patents and finds molecules related to keyword queries
A curated list of online chemical engineering education resources
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
