inchikey

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bafgreat / mofstructure

A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units

lcd topology oms smiles pld inchi asa metal-organic-frameworks inchikey sbu porosity mofstructure metal-organic-cage rcsr fair-mofs

Updated Jul 27, 2026
Arc

NIVANorge / chemspiderapi

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R functionalites for ChemSpider's new API services

r tidyverse cas-number api-wrapper post get chemspider r-package smiles chemical-information inchi inchikey

Updated Jan 6, 2021
R

mrmsds / wikipedia-infoboxes

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Query and processing code to support the publication "Wikipedia curation and the US-EPA CompTox Chemicals Dashboard" (Sinclair et al. 2022)

data chemistry cheminformatics wikipedia open-data wikipedia-api epa smiles wikipedia-scraper fair-data inchikey inchi-key comptox

Updated Feb 4, 2022
Java

USEtox / PROVESID

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Access online services of chemical identifiers from Python

python pubchem smiles inchi opsin chebi inchikey casrn chemical-identifiers pubchem-api cas-common-chemistry classyfire

Updated Jul 22, 2026
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ZENGJingqi / FAERS-Compound-PT-SOC-Graphs

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Step1-Step6 preprocessing workflow and final FAERS compound-PT-SOC core graph releases with standardized compounds, MedDRA PT/SOC mapping, and three pruned graph versions.

knowledge-graph drugbank compound pt data-preprocessing soc smiles rxnorm pharmacovigilance inchikey biomedical-data faers meddra adverse-drug-reactions heterograph

Updated Apr 23, 2026
Python

petrusen / getinchi

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Client-side web application to convert between 2D chemical structures and molecular identifiers

chemistry cheminformatics smiles inchikey

Updated Jun 19, 2026
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inchikey

Here are 6 public repositories matching this topic...

bafgreat / mofstructure

NIVANorge / chemspiderapi

mrmsds / wikipedia-infoboxes

USEtox / PROVESID

ZENGJingqi / FAERS-Compound-PT-SOC-Graphs

petrusen / getinchi

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