Web-based molecule sketcher
A toolkit for working with coarse-grain systems
Universal cheminformatics toolkit, utilities and database search tools
Chem-MRL: SMILES-based Matryoshka Representation Learning Embedding Model
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
Multi-algorithm sentiment analysis system in Java
Wiswesser Line Notation Project
A lightweight C++ command-line tool to convert SMILES strings to PDB files with conformer generation using RDKit
Low code molecular property prediction
Program to survey all possible molecular structures of fragment ion based on exact-mass and molecular formula of it. Ideal for ESI-Tandem MS/MS fragment's structure studies.
A Python library for efficient manipulation, conformer optimization, and molecular structure data.
ChemBERTa + RL pipeline for de novo EGFR inhibitor design with docking validation.
MCP server enabling AI agents to search for synthesizable building blocks and screening compounds
Collect adsorption isotherm data from the NIST/ARPA-E Database and train a ML model to predict uptake from pressure
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