Inchikey to name
WebJan 16, 2011 · To quote the relevant code there: # Load RDKit modules from rdkit import Chem from rdkit.Chem.Draw import IPythonConsole from rdkit.Chem import Draw # Construct a molecular object from a SMILES string m1 = Chem.MolFromSmiles ('COC (=O)C1CN1C (=O)OCC2=CC=CC=C2') # Calculate InChI Chem.MolToInchi (m1) # … WebApr 8, 2024 · Property Name Property Value Reference; Molecular Weight: 608.5: Computed by PubChem 2.1 (PubChem release 2024.05.07) XLogP3-AA-0.3: Computed by XLogP3 3.0 (PubChem release 2024.06.18) Hydrogen Bond Donor Count: 8: Computed by Cactvs 3.4.6.11 (PubChem release 2024.06.18) Hydrogen Bond Acceptor Count: 15: Computed …
Inchikey to name
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WebNov 3, 2024 · get_csid: ChemSpider ID from compound name, formula, SMILES, InChI or... get_etoxid: Get ETOX ID; get_wdid: Get Wikidata Item ID; is.cas: Check if input is a valid CAS; is.inchikey: Check if input is a valid inchikey; is.inchikey_cs: Check if input is a valid inchikey using ChemSpider API; is.inchikey_format: Check if input is a valid inchikey ... WebInChI is a structure-based chemical identifier, originally developed by IUPAC. As a standard identifier for chemical databases, InChI is essential for enabling effective information …
WebSep 1, 2024 · I would like to retrieve the InChI representation for a given KEGG compound but I fail to find a direct solution for this (preferably doing it via bioservices ). One could do … WebJan 24, 2013 · Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard has become the international, worldwide standard for defined chemical structures. This article will describe the extensive use and dissemination of the InChI and InChIKey structure representations by and for the world-wide chemistry community, the …
WebSteps to identifier exchange: 1) Select an input format and give the ID list: Registry ID: External registry ID list. CID: Compound ID list. SID: Substance ID list. InChI: InChI string … WebThis node uses the network service CIR (Chemical Identifier Resolver) by the CADD Group at the NCI/NIH as a resolver for different chemical structure identifiers and allows one to convert a given structure identifier into another representation or structure identifier. The input structure identifier type can be one of the following:
WebOct 15, 2010 · We have implemented a web-based Chemical Translation Service that performs batch conversions of the most common compound identifiers, including CAS, CHEBI, compound formulas, Human Metabolome Database HMDB, InChI, InChIKey, IUPAC name, KEGG, LipidMaps, PubChem CID+SID, SMILES and chemical synonym names. …
WebThis service works as a resolver for different chemical structure identifiers and allows one to convert a given structure identifier into another representation or structure identifier. It … impression apartments in newport newsWebIUPAC Standard InChIKey: CYISMTMRBPPERU-DTORHVGOSA-N Copy; CAS Registry Number: 4926-78-7; Chemical structure: This structure is also available as a 2d Mol file or as a computed 3d SD file The 3d structure may be viewed using Java or Javascript. Stereoisomers: 1-Ethyl-4-methylcyclohexane; Cyclohexane, 1-ethyl-4-methyl-, trans- impressionaryWebApr 30, 2024 · Q2785366-1 %name of structure % A set of numbers that represent a .mol file. I'm not interested on them. %Attributes ... Column 1: InChIKey (using only information after "=") Column 2: SMILES (Only Code) Column 3: Kingdom (Only … lither definitionWebInChI Key : UHOVQNZJYSORNB-UHFFFAOYSA-N The InChI Key is typically used to index chemical compounds in databases and to identify compounds in scientific literature and … lither eggsWebInChIKey is a fixed-length format directly derived from InChI. It is based on a strong hash (SHA-256 algorithm) of an InChI string. Because of the hash nature of the InChIKey, there … litherite ftbWebSep 1, 2024 · One could do it via ChEBI like this: from bioservices import * kegg_con = KEGG () kegg_entry = kegg_con.parse (kegg_con.get ('C00047')) chebi_con = ChEBI () chebi_entry = chebi_con.getCompleteEntity ('CHEBI:' + kegg_entry ['DBLINKS'] ['ChEBI']) print chebi_entry.smiles print chebi_entry.inchi print chebi_entry.inchiKey which will print impression as400WebFeb 20, 2024 · Summary: Metabolomic publications and databases use different database identifiers or even trivial names which disable queries across databases or between … lithergraaf 2 lith