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Smiles Python Packages

Python packages with the GitHub topic smiles. Sorted by relevance, with stars and monthly downloads.
epam
epam-indigo

Universal cheminformatics toolkit, utilities and database search tools

225K 386 123
pckroon
pysmiles

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

66K 160 24
cosmol-studio
cosmolkit

COSMolKit is a Rust-native cheminformatics and structural biology toolkit for molecules, SMILES/SDF/MolBlock parsing, molecular graphs, conformers, coordinates, and AI-ready batch workflows.

7K 2 0
nextmovesoftware
deepsmiles

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

6K 146 32
rxn4chemistry
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).

5K 365 74
epam
bingo-elastic

Universal cheminformatics toolkit, utilities and database search tools

5K 386 123
jigonzalez930209
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.

3K 3 0
HzaCode
cheminformant

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

2K 29 4
kalininalab
glyles

A tool to convert IUPAC representations of glycans into SMILES strings.

2K 16 7
PaccMann
pytoda

pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/

1K 29 7
The-Schultz-Lab
plotlymol

Interactive 3D molecular visualization in Python — ball-and-stick, VDW, orbital rendering, and a Dash GUI. Built on Plotly and RDKit.

1K 1 1
emapco
chem-mrl

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

909 4 0
bafgreat
mofstructure

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

895 24 0
scbirlab
schemist

⬢⬢⬢ Organizing and processing tables of chemical structures.

835 2 0
DragonDescentZerotsu
peplink

Peptide <-> SMILES utilities for monomer peptides with non-canonical residues, terminal modifications, and selected cyclizations.

723 15 4
USEtox
provesid

A Python package for chemical identifier resolution and experimental property extraction

519 3 1
dylanwal
chemdraw

Drawing molecules

475 55 5
Synthyra
protify

Low code molecular property prediction

447 11 7
vitruves
rdkit-cli

Python command line tool for rdkit library, fast, simple and reactive

354 3 0
AstraZeneca
chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

306 776 102
MoleculeTransformers
smiles-featurizers

Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.

222 19 1
cornett
coho

SMILES parser

208 7 3
Taylor-C-Powell
molbuilder

Professional-grade molecular engineering toolkit: atoms to retrosynthesis to process engineering

200 7 0
Taylor-C-Powell
molbuilder-client

Python SDK for the MolBuilder REST API

163 7 0
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