Universal cheminformatics toolkit, utilities and database search tools
A Python wrapper for the Chemistry Development Kit (CDK)
A python package to deconstruct MOFs, COFs or Cages into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search
R functionalites for ChemSpider's new API services
Access online services of chemical identifiers from Python
A double-direction Organic Chemistry name-to-structure converter that can identify compound names (common, trade, or IUPAC) and hand-drawn skeletal formulas, then output IB-compliant IUPAC systematic names along with molecular formula, condensed structural formula, SMILES, InChI, 2D structure diagrams, and key molecular properties
Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created
specification extension to InChi to better support isotopologue reporting
A website which converts an InChI key for a chemical into a QR code which directs to its relevant PubChem page
Automated chemical compound profiling, Lipinski Rule of 5 drug-likeness assessment, GHS hazard classification, and interactive 3D molecular visualization using PubChem REST APIs.
InChI for NodeJS/TypeScript
Cheminformatics — descriptors, fingerprints & substructure search for DuckDB (Python, RDKit)
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