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CasCommonChemistry.jl

Stable Dev Build Status Coverage

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.

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