inchikey

Here are 8 public repositories matching this topic...

bafgreat / mofstructure

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

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

Updated Sep 5, 2026
Arc

NIVANorge / chemspiderapi

Star

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

Star

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

Star

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 Sep 24, 2026
Python

ZENGJingqi / FAERS-Compound-PT-SOC-Graphs

Star

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.