Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
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: 31 Jul 2024
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: 01 Oct 2024
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: 02 Oct 2024
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: 26 Sep 2024
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: 26 Sep 2024
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: 26 Sep 2024
