CasCommonChemistry.jl
This package provides an interface to the CAS Common Chemistry registry of chemical compounds.
The database is maintained by the American Chemical Society. Quoting the description from the home page
CAS Common Chemistry is an open community resource for accessing chemical information. Nearly 500,000 chemical substances from CAS REGISTRY® cover areas of community interest, including common and frequently regulated chemicals, and those relevant to high school and undergraduate chemistry classes. This chemical information, curated by our expert scientists, is provided in alignment with our mission as a division of the American Chemical Society.
Installation
This package is currently not registered, so it needs to be installed from this repo:
using Pkg
pkg"add CasCommonChemistry"
Usage
The main exported function is called cas.
It takes a query string and returns a dataframe of matching records.
A wild-card query can return quite a lot of records, so by default only the first 10 are fetched.
The fetch more (or less), use the fetch keyword argument. Setting fetch = :all fetches all results.
Use with care.
The number of found records are printed, so in an interactive session it is each to set fetch to a reasonable value.
To get the number of matched records programmatically, the cas_search function is exported.
This returns a Dict, where the value of the key "count" gives the number of found records.
julia> using CasCommonChemistry
julia> cas("water")
# [ Info: Found 1 results from query 'water'. Fetching 1..1
# 1×15 DataFrame
# Row │ hasMolfile rn name inchi replacedRns smile experimentalProperties ⋯
# │ Bool String String String Vector{Any} String Vector{Any} ⋯
# ─────┼──────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────
# 1 │ true 7732-18-5 Water InChI=1S/H2O/h1H2 Any["558440-22-5", "558440-53-2"… O Any[Dict{String, Any}("name"=>"B… ⋯
julia> cas("water*")
# [ Info: Found 94 results from query 'water*'. Fetching 1..10
# 10×15 DataFrame
# Row │ hasMolfile rn name inchi replacedRns ⋯
# │ Bool String String String Vector{Any} ⋯
# ─────┼──────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────
# 1 │ true 118175-19-2 Calcium, [ethanedioato(2-)-κ<em>… InChI=1S/C2H2O4.Ca.H2O/c3-1(4)2(… Any[] ⋯
# 2 │ true 129-17-9 Acid Blue 1 InChI=1S/C27H32N2O6S2.Na/c1-5-28… Any["64366-33-2", "66554-69-6",
# 3 │ false 1330-39-8 Cuprate(3-), [29<em>H</em>,31<em… Any["208667-82-7"]
# 4 │ false 1344-09-8 Sodium silicate Any["8031-41-2", "11105-00-3", "
# 5 │ true 13670-17-2 Tritiated water InChI=1S/H2O/h1H2/i/hT Any[] ⋯
# 6 │ true 139322-38-6 Water, hexamer InChI=1S/H2O/h1H2 Any[]
# 7 │ true 139322-39-7 Water, octamer InChI=1S/H2O/h1H2 Any[]
# 8 │ true 142473-50-5 Water-<em>d</em><sub>2</sub>, tr… InChI=1S/H2O/h1H2/i/hD2 Any[]
# 9 │ true 142473-62-9 Water, decamer InChI=1S/H2O/h1H2 Any[] ⋯
# 10 │ true 142473-63-0 Water, pentadecamer InChI=1S/H2O/h1H2 Any[]
julia> cas("water*", fetch = 3)
# [ Info: Found 94 results from query 'water*'. Fetching 1..3
# 3×15 DataFrame
# Row │ hasMolfile rn name inchi replacedRns ⋯
# │ Bool String String String Vector{Any} ⋯
# ─────┼──────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────
# 1 │ true 118175-19-2 Calcium, [ethanedioato(2-)-κ<em>… InChI=1S/C2H2O4.Ca.H2O/c3-1(4)2(… Any[] ⋯
# 2 │ true 129-17-9 Acid Blue 1 InChI=1S/C27H32N2O6S2.Na/c1-5-28… Any["64366-33-2", "66554-69-6",
# 3 │ false 1330-39-8 Cuprate(3-), [29<em>H</em>,31<em… Any["208667-82-7"]
julia> cas_search("water*")
# Dict{String, Any} with 2 entries:
# "count" => 94
# "results" => Any[Dict{String, Any}("rn"=>"118175-19-2", "name"=>"Calcium, [ethanedioato(2-)-κ<em>O</em><sup>1</sup>,κ<em>O</em><sup>2…Internet access needed
This package uses the Cas Common Chemistry web API, which is described here: https://commonchemistry.cas.org/api-overview. As a concequence, it only works with access to the internet.