Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
Projects in Awesome Lists tagged with smiles
A curated list of projects in awesome lists tagged with smiles .
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/epam/indigo
Universal cheminformatics toolkit, utilities and database search tools
bingo cheminformatics chemistry dotnet drug-discovery inchi indigo java molecule-visualization molfile postgresql python smarts smiles webassembly
Last synced: 28 Sep 2024
https://github.com/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).
atom-mapping chemistry reactions rxn smiles transformer
Last synced: 01 Aug 2024
https://github.com/Global-Chem/global-chem
A Knowledge Graph of Common Chemical Names to their Molecular Definition
cheminformatics chemoinformatics graph-algorithms iupac organic-chemistry python scientific-visualization smiles visualization
Last synced: 01 Aug 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/glambard/molecules_dataset_collection
Collection of data sets of molecules for a validation of properties inference
classification dataset inference machine-learning molecule moleculenet properties rdkit smiles
Last synced: 26 Sep 2024
https://github.com/dylanwal/chemistry_drawer
Draw molecules with plotly!
chemical cheminformatics chemistry molecule plotly rdkit smiles structure
Last synced: 26 Sep 2024
https://github.com/longemen3000/ChemicalIdentifiers.jl
chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search
cas chemical-identifiers chemistry chemoinformatics identifiers inchi inchi-key pubchem smiles
Last synced: 01 Aug 2024
https://github.com/zakodium-oss/react-ocl
React components integrating OpenChemLib
editor hacktoberfest molecule molfile reactjs smiles
Last synced: 26 Sep 2024
https://github.com/zmactep/smiles
Full support of OpenSMILES specification for Haskell
chemoinformatics haskell parser smiles
Last synced: 29 Sep 2024
https://github.com/rohanv01/molecule_format_converter
This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics and drug discovery projects
cheminformatics drug-design drug-discovery molecule problem-solving smiles
Last synced: 26 Sep 2024
https://github.com/avimehenwal/robot-process-automation-boilerplate
Robotic Process Automation Boilerplate Template for web controller systems
avi boilerplate boilerplate-template python python3 robot-framework robotframework selenium selenium-webdriver smiles template
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/adam-maz/chembl_parsing_script
Script enables researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.
bioactivity chembl computer-aided-drug-design data-parsing ipython-notebook ligand-based-drug-design medicinal-chemistry python smiles structure-based-drug-design
Last synced: 27 Sep 2024
