inchi 开源项目推荐（17 个）

epam /Indigo

通用化学信息学工具包、实用程序和数据库搜索工具

sebotic /cdk_pywrapper

A Python wrapper for the Chemistry Development Kit (CDK)

Paivel /reactio-draw

Free open-source chemical structure editor: draw molecules and reactions, fill in reagent tables. Opens and saves ChemDraw files (CDX, CDXML) and works with Word. Runs in the browser and offline on Windows, Mac and Linux.

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

longemen3000 /ChemicalIdentifiers.jl

chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search

bioclipse /bioclipse.cheminformatics

Bioclipse Cheminformatics Feature

NIVANorge /chemspiderapi

R functionalites for ChemSpider's new API services

USEtox /PROVESID

Access online services of chemical identifiers from Python

Goodman-lab /InChiMarkush

A tool to deconstruct MarkInChi codes. It only understands a small subset of a draft of a MarkInChI syntax, and does not make use of the pseudo-element facility (Zz) of InChI v1.06

MSI-Metabolomics-Standards-Initiative /inchi-isotopologue-extension

specification extension to InChi to better support isotopologue reporting

SKT0tto /HongluSaver-Organic-Chemistry-Converter

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

KylleV /SMILES-Mapper

Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created

Goodman-lab /InChiQRCodes

A website which converts an InChI key for a chemical into a QR code which directs to its relevant PubChem page

naramdash /func_SMILES2IMG

🧪 Free & open-source Chemical Add-in Suite for Microsoft Office (Excel, Word, PowerPoint) — 2D SMILES/InChI/KET rendering, Ketcher 2D editor, Mol* 3D viewer, SAR & drug-likeness formulas.

terravic /pubchem-database-visualize-skill

Automated chemical compound profiling, Lipinski Rule of 5 drug-likeness assessment, GHS hazard classification, and interactive 3D molecular visualization using PubChem REST APIs.

manufac-analytics /inchi

InChI for NodeJS/TypeScript

Query-farm /vgi-chem

Cheminformatics — descriptors, fingerprints & substructure search for DuckDB (Python, RDKit)