Plant Compound Extractor
github.com/alirezabk1382927-sys/plant-compound-extractorPlant Compound Extractor is a desktop application that builds a ready-to-use, deduplicated library of 3D ligand structures for a given plant. It queries multiple natural-product and chemical databases (COCONUT, LOTUS, Wikidata, PubChem, PlantaeDB, USDA Dr. Duke's, KNApSAcK and IMPPAT) in parallel, resolves each compound against PubChem for a canonical structure, and falls back to direct source retrieval when needed. Retrieved structures are then converted to 3D using RDKit, with configurable conformer generation and physicochemical filters (molecular weight, rotatable bonds, ring size, etc.). It can also process a manually supplied compound list, or convert an existing folder of 2D structures to 3D.
Sourced from
- GitHub — github.com/alirezabk1382927-sys/plant-compound-extractor
- bio.tools — plant_compound_extractor
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