Composto - NuBBE ID {SMILES [Molecular properties (automatically generated by Marvin Chemaxon or molinspiration API), NMR spectra (automatically generated by ACDLabs API), Mol file (automatically generated by Openbabel API)], Common Name (manually informed, not mandatory information), metabolic class (currently mannualy informed, but the idea is to generate automatically with classifyre - check issue dedicated to this), Reference (DOI) [Biological activity (we have a manually added list but we can interlink with Chembl for example to normalize nomenclature), Source (natural, semisynthesis or biotransformation), Species/Organism (currently manually informed, but to be replaced with a list from "Catalogue of Life"-see issue about interlinking databases)(Geographic location - each specimen has a location where it was collected- city/ state manually informed - could be transformed to GPS system)]
Repetindo em topicos:
Composto (NuBBE ID)
SMILES
Molecular properties (gerado automatico do smiles)
NMR spectra (gerado automatico do smiles)
Mol file (gerado automatico do smiles)
Common Name (informado manualmente)
Matabolic class (informado manualmente)
Reference (DOI) (informado manualmente) - (cada composto pode ser encontrado em mais de um artigo, ou seja 1 composto pode ter varios DOIs cadastrados e oprtanto as informações abaixo tambem)
-- Biological activity (informado manualmente)
-- Source (informado manualmente)
-- Species (informado manualmente)
--- Geographical location (informado manualmente)
APIs used:
Molinspiration, geração de propriedades moleculares, módulo Java.
ACDLabs batch NMR predictor, geração de espectros preditos de Hidrogênio e Carbono, funcionando em máquina virtual (software Oracle VirtualBox) baseada em Windows XP.
OpenBabel, geração do arquivo .mol e .mol2
Marvin (Chemaxon), geração de nome IUPAC, massa molecular e monoisotópica, Inchi, InchiKey, e estrutura 2D, em módulo Java
CDK (Chemistry development kit), implementação do mecanismo de busca
Composto - NuBBE ID {SMILES [Molecular properties (automatically generated by Marvin Chemaxon or molinspiration API), NMR spectra (automatically generated by ACDLabs API), Mol file (automatically generated by Openbabel API)], Common Name (manually informed, not mandatory information), metabolic class (currently mannualy informed, but the idea is to generate automatically with classifyre - check issue dedicated to this), Reference (DOI) [Biological activity (we have a manually added list but we can interlink with Chembl for example to normalize nomenclature), Source (natural, semisynthesis or biotransformation), Species/Organism (currently manually informed, but to be replaced with a list from "Catalogue of Life"-see issue about interlinking databases)(Geographic location - each specimen has a location where it was collected- city/ state manually informed - could be transformed to GPS system)]
Repetindo em topicos:
Composto (NuBBE ID) SMILES
APIs used: