is.smiles
(Package: webchem) :
Check if input is a SMILES string
This function checks if a string is a valid SMILES by checking if (R)CDK can parse it. If it cannot be parsed by rcdk FALSE is returned, else TRUE.
● Data Source:
CranContrib
● Keywords:
● Alias: is.smiles
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webchem
(Package: webchem) :
webchem: An R package to retrieve chemical information from the web.
webchem: An R package to retrieve chemical information from the web.
● Data Source:
CranContrib
● Keywords:
● Alias: webchem, webchem-package
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parse_mol
(Package: webchem) :
Parse Molfile (as returned by chemspider) into a R-object.
Parse Molfile (as returned by chemspider) into a R-object.
● Data Source:
CranContrib
● Keywords:
● Alias: parse_mol
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etox_tests
(Package: webchem) :
Get Tests from a ETOX ID
Query ETOX: Information System Ecotoxicology and Environmental Quality Targets https://webetox.uba.de/webETOX/index.do for tests
● Data Source:
CranContrib
● Keywords:
● Alias: etox_tests
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pp_query
(Package: webchem) :
Query SRC PHYSPROP Database
Query SRCs PHYSPROP Database. The PHYSPROP database contains chemical structures, names and physical properties for over 41,000 chemicals. Physical properties collected from a wide variety of sources include experimental, extrapolated and estimated values. For more information see http://www.srcinc.com/what-we-do/environmental/scientific-databases.html#physprop.
● Data Source:
CranContrib
● Keywords:
● Alias: pp_query
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Function to build index
● Data Source:
CranContrib
● Keywords:
● Alias: build_aw_idx
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pc_synonyms
(Package: webchem) :
Search synonyms in pubchem
Search synonyms using PUG-REST, see https://pubchem.ncbi.nlm.nih.gov/.
● Data Source:
CranContrib
● Keywords:
● Alias: pc_synonyms
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Convert a InChI to CSID
● Data Source:
CranContrib
● Keywords:
● Alias: cs_inchi_csid
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is.cas
(Package: webchem) :
Check if input is a valid CAS
This function checks if a string is a valid CAS registry number. A valid CAS is 1) separated by two hyphes into three parts; 2) the first part consists from two up to seven digits; 3) the second of two digits; 4) the third of one digit (check digit); 5) the check digits corresponds the checksum. The checksum is found by taking the last digit (excluding the check digit) multiplyingit with 1, the second last multiplied with 2, the third-last multiplied with 3 etc. The modulo 10 of the sum of these is the checksum.
● Data Source:
CranContrib
● Keywords:
● Alias: is.cas
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cs_compinfo
(Package: webchem) :
Get record details (CSID, StdInChIKey, StdInChI, SMILES) by ChemSpider ID
Get record details from ChemspiderId (CSID), see http://www.chemspider.com/
● Data Source:
CranContrib
● Keywords:
● Alias: cs_compinfo
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