Projects in Awesome Lists tagged with smiles-strings
A curated list of projects in awesome lists tagged with smiles-strings .
https://github.com/astrazeneca/chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
biology chemistry deep-chemistry deep-learning drug drug-discovery drug-interaction drug-pair geometric-deep-learning geometry graph-neural-network machine-learning pharma polypharmacy pytorch smiles smiles-strings torch torchdrug
Last synced: 16 May 2025
https://github.com/AstraZeneca/chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
biology chemistry deep-chemistry deep-learning drug drug-discovery drug-interaction drug-pair geometric-deep-learning geometry graph-neural-network machine-learning pharma polypharmacy pytorch smiles smiles-strings torch torchdrug
Last synced: 27 Mar 2025
https://github.com/pckroon/pysmiles
A lightweight python-only library for reading and writing SMILES strings
cheminformatics hacktoberfest python smiles smiles-strings writing-smiles
Last synced: 08 Apr 2025
https://github.com/basf/autoadsorbate
Chemical intuition for surface science in a package.
atomistic-modelling atomistic-simulations conformer-generation dataset-generation smiles-strings surface-detection
Last synced: 03 Apr 2026
https://github.com/ramprasad-group/psp
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
amorphous-model autonomous-model-generator crystal-model infinite-polymer-chain initial-geometries lammps-input loop-oligomer oligomer polymer smiles-strings structure-prediction vasp-poscar
Last synced: 12 Jul 2025
https://github.com/clapeyronthermo/gcidentifier.jl
tools to perform group contribution (GC) identification, given the SMILES of a compound
group-contribution joback smiles-strings unifac
Last synced: 24 Feb 2026
https://github.com/daoyuanli2816/molecule-generator
Variational Autoencoder (VAE)-based molecular SMILES string generator
ai4science chemistry generative-model molecular-simulation smiles-strings tokenizer vae-pytorch
Last synced: 10 Jun 2025
https://github.com/kevinshen56714/emc-pypi
Python interface for Enhanced Monte Carlo (EMC)
lammps lammps-data lammps-python-interface molecular-dynamics molecular-dynamics-simulation monte-carlo smiles-strings
Last synced: 19 Mar 2025
https://github.com/dangnh0611/kaggle_leash_belka
11th place solution of NeurIPS 2024 - Predict New Medicines with BELKA competition on Kaggle: https://www.kaggle.com/competitions/leash-BELKA
belka binding bio chemistry drug-discovery fingerprint graph-neural-network kaggle leash masked-language-modeling molecule pretraining protein-ligand-interactions qsar self-supervised-learning smiles-strings
Last synced: 23 Oct 2025
https://github.com/bobbylight/random-acts-of-kinase
A web application to track the kinase research done by the SGC.
compounds kinase kinases smiles-strings spring-boot vuejs2 webpack
Last synced: 06 Feb 2026
https://github.com/scbirlab/schemist
⬢⬢⬢ Organizing and processing tables of chemical structures.
cheminformatics chemistry selfies smiles smiles-strings
Last synced: 17 Mar 2026
https://github.com/drkenreid/vae-for-molecule-discovery
A Variational Autoencoder in Google Colab to generate and visualize novel molecular structures for potential drug discovery applications, using the QM9 dataset and SMILES representation.
drug-discovery molecule-generation molecule-visualization qm9 smiles smiles-strings vae variational-autoencoder
Last synced: 12 Mar 2026
https://github.com/tjkessler/smiles-encoder
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
computational-chemistry one-hot-encoding smiles smiles-strings
Last synced: 18 Jun 2026
https://github.com/kyllev/smiles-mapper
Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created
chemistry chemoinformatics inchi inchi-string molecule smiles smiles-strings visualization
Last synced: 06 Apr 2025
https://github.com/smritivaidyanathan/bioaffinix
Bio-cheminformatics project in progress to predict small molecule inhibitory potential (IC50) against 11β-HSD1
biochemistry bioinformatics drug-discovery drug-protein-interactions python pytorch smiles-strings
Last synced: 05 Feb 2026
https://github.com/scbirlab/lchemme
🚄 Training and applying large chemistry models for embeddings.
ai bart cheminformatics chemisty llm smiles-strings
Last synced: 23 Jan 2026
https://github.com/tjkessler/smiles-autoencoder
Autoencoder for SMILES strings
autoencoder computational-chemistry smiles-strings
Last synced: 31 Jan 2026