smiles 开源项目推荐（275 个）

epam /ketcher

基于网页的分子绘制工具

mdSilo /mdSilo-app

Lightweight Knowledge Base and Feed Reader.

AstraZeneca /chemicalx

基于PyTorch和TorchDrug的深度学习库，用于药物配对评分。（KDD 2022）

epam /Indigo

通用化学信息学工具包、实用程序和数据库搜索工具

rxn4chemistry /rxnmapper

RXNMapper：无监督注意力引导的原子映射。补充我们在《科学进展》发表的《从化学反应无监督学习中提取有机化学语法》（https://advances.sciencemag.org/content/7/15/eabe4166）。

AtomFlow-AI /MoleCode

Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.

Global-Chem /global-chem

A Knowledge Graph of Common Chemical Names to their Molecular Definition

pckroon /pysmiles

A lightweight python-only library for reading and writing SMILES strings

baoilleach /deepsmiles

DeepSMILES - A variant of SMILES for use in machine-learning

xiaohang007 /SLICES

SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS

GLambard /Molecules_Dataset_Collection

Collection of data sets of molecules for a validation of properties inference

Kohulan /DECIMER-Image-to-SMILES

The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition

UnixJunkie /FASMIFRA

Molecular Generation by Fast Assembly of SMILES Fragments

dylanwal /chemistry_drawer

Draw molecules with plotly!

HzaCode /ChemInformant

⚗️ PubChem 中用于化学性质检索的一体化解决方案。

IUPAC /IUPAC_SMILES_plus

IUPAC SMILES+ Specification

cosmol-studio /COSMolKit

Pure-Rust cheminformatics toolkit and RDKit-compatible alternative for SMILES/SMARTS, SDF, fingerprints, substructure search, ETKDG, UFF/MMFF, and Python workflows.

Ishan-Kumar2 /Molecular_VAE_Pytorch

PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

Paivel /reactio-draw

Free open-source chemical structure editor: draw molecules and reactions, fill in reagent tables. Opens and saves ChemDraw files (CDX, CDXML) and works with Word. Runs in the browser and offline on Windows, Mac and Linux.

kent-tokyo /chematic

A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.