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your results more quickly name query to see all available qualifiers see our documentation cancel create saved search sign in sign up appearance settings resetting focus you signed in with another tab or window reload to refresh your session you signed out in another tab or window reload to refresh your session you switched accounts on another tab or window reload to refresh your session dismiss alert message explore topics trending collections events github sponsors smiles strings star here are 63 public repositories matching this topic language all filter by language all 63 python 29 jupyter notebook 17 c 3 html 2 c 1 fortran 1 java 1 javascript 1 julia 1 perl 1 sort most stars sort options most stars fewest stars most forks fewest forks recently updated least recently updated astrazeneca chemicalx star 782 code issues pull requests a pytorch and torchdrug based deep learning library for drug pair scoring kdd 2022 machine learning deep learning chemistry geometry biology torch pytorch drug discovery drug smiles pharma geometric deep learning graph neural network drug interaction polypharmacy smiles strings deep chemistry drug pair torchdrug updated sep 11 2023 python atomflow ai molecode star 293 code issues pull requests molecode presents molecules as code and enables llms to operate and reason on chemistry directly chemistry molecular structures molecule representation language model smiles molecular modeling smiles strings ai agent smiles code large language models llm ai for science coding agent molecode updated jun 4 2026 python pcko1 deep drug coder star 191 code issues pull requests a tensorflow keras generative neural network for de novo drug design first authored in nature machine intelligence while working at astrazeneca neural network drug discovery molecules autoencoders lstm neural networks denovo design smiles strings updated dec 5 2025 python pckroon pysmiles star 164 code issues pull requests a lightweight python only library for reading and writing smiles strings python cheminformatics smiles hacktoberfest smiles strings writing smiles updated jul 6 2026 python molml s4 for de novo drug design star 90 code issues pull requests the official codebase of the paper chemical language modeling with structured state space sequence models deep learning chemistry cheminformatics s4 state space models smiles strings de novo drug design chemical language models updated aug 1 2024 html basf autoadsorbate star 63 code issues pull requests chemical intuition for surface science in a package dataset generation atomistic simulations surface detection smiles strings atomistic modelling conformer generation updated may 8 2026 python ramprasad group psp star 50 code issues pull requests psp is a python toolkit for predicting atomic level structural models for a range of polymer geometries polymer structure prediction vasp poscar smiles strings lammps input oligomer initial geometries autonomous model generator amorphous model crystal model infinite polymer chain loop oligomer updated jul 5 2024 jupyter notebook aropha get chemical smiles by cas or name star 48 code issues pull requests get chemical smiles strings structures based on the cas numbers or the names of the chemicals automation chemistry cheminformatics selenium python3 cas smiles strings updated apr 14 2022 jupyter notebook kevinshen56714 emc pypi star 24 code issues pull requests python interface for enhanced monte carlo emc monte carlo molecular dynamics molecular dynamics simulation lammps lammps python interface lammps data smiles strings updated jul 13 2026 perl clapeyronthermo gcidentifier jl star 22 code issues pull requests discussions tools to perform group contribution gc identification given the smiles of a compound unifac smiles strings group contribution joback updated jul 7 2026 julia knowledgator chemical converters sponsor star 21 code issues pull requests encoder decoders for translating different chemical formats chemistry encoder decoder iupac smiles strings updated sep 17 2025 python volvox292 mass2smiles star 13 code issues pull requests deep learning based prediction of structures and functional groups from ms ms spectra deep learning mass spectrometry structure prediction smiles strings updated jan 31 2025 jupyter notebook songyosk ml4smiles star 12 code issues pull requests automatic prediction of molecular properties using substructure vector embeddings within a feature selection workflow machine learning drug discovery smiles molecular properties smiles strings updated sep 21 2024 python molml chemical language processing for bioactivity prediction star 11 code issues pull requests the official codebase for the paper a hitchhiker s guide to deep chemical language processing for bioactivity prediction deep learning guide drug discovery selfies smiles strings bioactivity prediction updated mar 26 2025 python dangnh0611 kaggle_leash_belka star 9 code issues pull requests 11th place solution of neurips 2024 predict new medicines with belka competition on kaggle https www kaggle com competitions leash belka chemistry binding molecule bio fingerprint kaggle drug discovery protein ligand interactions qsar belka self supervised learning graph neural network pretraining smiles strings leash masked language modeling updated jul 10 2024 jupyter notebook zhaoqy1996 tcit_thermo star 9 code issues pull requests taffi component increment theory used to predict enthalpy of formation standard entropy and heat capacity thermochemistry smiles strings enthalpy updated jun 6 2022 python mathcom molbit star 8 code issues pull requests de novo drug design via binary representations of smiles for avoiding the posterior collapse problem bibm 2021 deep learning genetic algorithm variational autoencoder gumbel softmax smiles strings de novo drug design updated jan 26 2025 jupyter notebook molml deep cocrystal star 7 code issues pull requests the official codebase of the paper deep supramolecular language processing for co crystal prediction deep learning chemistry cheminformatics drug discovery convolutional neural networks smiles strings updated jun 21 2025 purebasic jcorreia11 smilesaugmentation star 6 code issues pull requests smiles selfies and reaction smiles augmentation using rdkit cheminformatics rdkit chemoinformatics data augmentation selfies smiles strings reaction smiles smiles augmentation levenshtein augmentation updated jul 14 2025 python davidlorenzana smilez star 6 code issues pull requests smilez is a simple compression library for smiles strings smiles smiles strings smiles code updated feb 23 2022 c load more improve this page add a description image and links to the smiles strings topic page so that developers can more easily learn about it curate this topic add this topic to your repo to associate your repository with the smiles strings topic visit your repo s landing page and select manage topics learn more footer 2026 github inc footer navigation terms privacy security status 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