Smiles Python Packages

chematic

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

100K 30 1

epam-indigo

Universal cheminformatics toolkit, utilities and database search tools

93K 409 134

cosmolkit

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

14K 30 2

pysmiles

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

9K 164 26

bingo-elastic

Universal cheminformatics toolkit, utilities and database search tools

5K 409 134

deepsmiles

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

5K 146 32

chemdraw-mcp

Draw chemistry from chat: names or SMILES → publication-ready 2D structures, reaction schemes and curved-arrow mechanisms. PNG/SVG rendered offline with RDKit. MCP server for Claude Desktop (unofficial; CDXML export optional).

5K 18 3

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

4K 385 74

orthonym

Deterministic structure-to-IUPAC-name generator. Names are checked by an OPSIN round trip, the engine declines rather than guess, and --provenance says how each name was checked.

3K 7 2

mofstructure

A python package to deconstruct MOFs, COFs or Cages into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units

2K 26 0

cheminformant

⚗️ An all-in-one solution for chemical property retrieval from PubChem.

1K 53 5

glyles

A translator from IUPAC representations of glycans into SMILES

1K 18 7

dsh-mol

本地优先的化学工作台：给 DeepSeek Harness（及任意 MCP 客户端）的化学基础工具 —— SMILES 校验(人话诊断/三级结果)、画分子、性质计算、格式互转、标准化、批量清洗。纯 RDKit，零网络。| Local-first chemistry workbench for AI agents over MCP.

1K 2 0

chem-mrl

Chem-MRL: SMILES-based Matryoshka Representation Learning Embedding Model

908 4 0

harmonsmile

HARMONSMILE is a molecular structure harmonizer.

791 0 0

sciforma

High-performance 3D molecular conformer generation inspired by RDKit's ETKDG algorithm. Built with Rust for maximum speed, providing scientific accuracy and native support for Python, TypeScript (WASM), and CLI.

790 3 1