cas_parse(str)

given a CAS number string, returns a tuple of 3 Int32 containing the CAS numbers, it performs no validation on the data

is_cas(str)::Bool

check if a given string is a cas number and returns true or false accordingly.

is_element(str)::Bool

check if a given string is an element symbol and returns true or false accordingly.

is_inchi(str)::Bool

check if a given string is an InChI name and returns true or false accordingly.

is_inchikey(str)::Bool

check if a given string is an InChI key and returns true or false accordingly.

is_pubchemid(str)::Bool

check if a given string is a PubChem ID and returns true or false accordingly. A PubChem ID is a positive integer.

is_smiles(str)::Bool

check if a given string is an element symbol and returns true or false accordingly.

load_data!(key::Symbol;url=nothing,file=nothing)

generates and adds to the global DATAINFO dict a new database. download and process this database with ´loaddb(key)´

function search_chemical(query,cache=cache=ChemicalIdentifiers.SEARCH_CACHE)

Given a query, performs a search on a database of over 70000 common compounds from CalebBell/Chemicals, returning a Named Tuple with the identifiers of the substance in question.

Examples

julia>using ChemicalIdentifiers
julia>res = search_chemical("water")
(pubchemid = 962, CAS = (7732, 18, 5), formula = "H2O", MW = 18.01528, smiles = "O", InChI = "H2O/h1H2", InChI_key = "XLYOFNOQVPJJNP-UHFFFAOYSA-N", iupac_nam e = "oxidane", common_name = "water")

#worst case scenario, not found on the present databases
julia> @btime search_chemical("dimethylpyruvic acid22",nothing)
  273.700 μs (264 allocations: 15.05 KiB)   
missing

#common compound found in the short database
julia> @btime search_chemical("methane",nothing)
  7.075 μs (57 allocations: 2.97 KiB)       
(pubchemid = 297, CAS = (74, 82, 8), formula = "CH4", MW = 16.04246, smiles = "C", InChI = "CH4/h1H4", InChI_key = "VNWKTOKETHGBQD-UHFFFAOYSA-N", iupac_name = "methane", common_name = "methane")

A query is usually a string and its type is detected automatically when possible. the supported query types are:

PubChemID:

By using any `<:Integer (or a string containing an Integer)

julia> search_chemical(8003)
(pubchemid = 8003, CAS = (109, 66, 0), formula = "C5H12", MW = 72.14878, smiles = 
"CCCCC", InChI = "C5H12/c1-3-5-4-2/h3-5H2,1-2H3", InChI_key = "OFBQJSOFQDEBGM-UHFFFAOYSA-N", iupac_name = "pentane", common_name = "pentane")

CAS registry number:

By using a Tuple of integers or a string with the digits separated by - :

julia> search_chemical((67,56,1))        
(pubchemid = 887, CAS = (67, 56, 1), formula = "CH4O", MW = 32.04186, smiles = "CO", InChI = "CH4O/c1-2/h2H,1H3", InChI_key = "OKKJLVBELUTLKV-UHFFFAOYSA-N", iupac_name = "methanol", common_name = "methanol")

 search_chemical((67,56,1),nothing) == search_chemical("67-56-1",nothing) #true  

SMILES:

By using a string starting with SMILES= :

julia> search_chemical("SMILES=N")       
(pubchemid = 222, CAS = (7664, 41, 7), formula = "H3N", MW = 17.03052, smiles = "N", InChI = "H3N/h1H3", InChI_key = "QGZKDVFQNNGYKY-UHFFFAOYSA-N", iupac_name = "azane", common_name = "ammonia")

InChI:

By using a string starting with InChI=1/ or InChI=1S/ :

julia> search_chemical("InChI=1/C2H4/c1-2/h1-2H2")     
(pubchemid = 6325, CAS = (74, 85, 1), formula = "C2H4", MW = 28.05316, smiles = "C=C", InChI = "C2H4/c1-2/h1-2H2", InChI_key = "VGGSQFUCUMXWEO-UHFFFAOYSA-N", iupac_name = "ethene", common_name = "ethene") 

InChI key:

By using a string with the pattern XXXXXXXXXXXXXX-YYYYYYYYFV-P:

julia> search_chemical("IMROMDMJAWUWLK-UHFFFAOYSA-N")
(pubchemid = 11199, CAS = (9002, 89, 5), 
formula = "C2H4O", MW = 44.05256, smiles 
= "C=CO", InChI = "C2H4O/c1-2-3/h2-3H,1H2", InChI_key = "IMROMDMJAWUWLK-UHFFFAOYSA-N", iupac_name = "ethenol", common_name 
= "ethenol")

Searches by CAS and PubChemID are a little bit faster thanks to being encoded as native numeric types, other properties are stores as strings.

The package stores each query in ChemicalIdentifiers.SEARCH_CACHE as a Dict{String,Any}, so subsequent queries on the same (or similar) strings, dont pay the cost of searching in the database.

If you don't want to store the query, you could use search_chemical(query,nothing), or, if you want your own cache to be used, pass your own cache via search_chemical(query,mycache).

synonyms(query)

Given a chemical search query, return the synonyms associated to that query. This function doesn't have any cache.

Examples:

synonyms("water")