smiles
There are 103 repositories under smiles topic.
AstraZeneca/chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
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).
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!
IUPAC/IUPAC_SMILES_plus
IUPAC SMILES+ Specification
Ishan-Kumar2/Molecular_VAE_Pytorch
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
PaccMann/paccmann_datasets
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
bayer-science-for-a-better-life/neuraldecipher
Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert
UnixJunkie/smi2sdf3d
3D diverse conformers generation using rdkit
longemen3000/ChemicalIdentifiers.jl
chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search
bafgreat/mofstructure
A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
Ziyatoe/DTUsimMI-Hoymiles
Hoylmoly DTU for Hoymiles MI and TSUN microinverter
MoleculeTransformers/smiles-featurizers
Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.
kalininalab/GlyLES
A tool to convert IUPAC representations of glycans into SMILES strings.
shiwentao00/Molecule-RNN
A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.
zakodium-oss/react-ocl
React components integrating OpenChemLib
CDAL-SChoi/BigSMILES_homopolymer
Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules
jcathalina/Rxitect
A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SELFIES guided by modern retrosynthesis tools to increase synthetic accessibility of de-novo designed drugs.
Songyosk/ML4SMILES
Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow
klangner/radium
Haskell library for chemistry
patonlab/pyX-Struct
Python tool for scraping geometric X-ray Data from the Cambridge Structural Database
sensone/text2smiles
Special text converter for easy converting text to text of smiles
terra-quantum-public/tqchem
A Python library for efficient manipulation, conformer optimization, and molecular structure data.
0xF6/Genome
🧬🦠🧪 [research][wip] Library for working with DNA, RNA, and etc acids
cmelab/grits
A toolkit for working with coarse-grain systems
cornett/coho
SMILES parser
dbkgroup/GVAE4Smiles
Grammar Variational Autoencoder for Smiles.
mmgalushka/armchem
Tool for creating deep learning model for predicting properties of chemical compounds based on SMILES.
rwst/yaccl
yet another ChemClassifier (Python based on wikibase-cli and rdkit)