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incorrect separators on water synonyms

See original GitHub issue

What is the search string caustic soda liquid;aquafina;distilled water;hydrogen oxide (h2o);ultrexii ultrapure; Which chemical in the database do you believe should be found? its water,but the separators here are wrong

Issue Analytics

State:
Created 2 years ago
Comments:7 (3 by maintainers)

Top GitHub Comments

1reaction

longemen3000commented, Aug 2, 2021

doing the same thing with the formulas:

julia> setdiff(set_new,set_old)
Set{String} with 21 elements:
  "Cl3Ru"
  "O3Yb2"
  "H2O" #water is in new the inorganics database
  "AlLaO"
  "I2Sm"
  "B2Zr"
  "H3NaO4P"
  "HLi"
  "Al6O13Si2"
  "Cl2S2"
  "As2H12O3"
  "CW2"
  "C32H16CuN8"
  "OPr"
  "ClH2Tl"
  "H5NO5S"
  "C10O10Re2"
  "BLiO"
  "H2NaO4S"
  "BrH2Tl"
  "CdF2"

julia> setdiff(set_old,set_new)
Set{String} with 11 elements:
  "HNa2O4P"
  "ClTl"
  "H4Si"
  "H4Na2O12S3"
  "As2O3"
  "BrCsO3"
  "BrTl"
  "H2NaO4P"
  "F6H8N2Si"
  "F6Na2Si"
  "D2Se"

1reaction

longemen3000commented, Aug 2, 2021

for a preliminar parsing: there are more synonyms, compared to the old database:

Old

julia> CC.load_db!(:inorganic_old2)
[ Info: :inorganic_old2 arrow file not generated, processing...
syms_i = 6326 #amount of synonyms
syms_unique  = 6325 # unique elements (there is one element repeated that i have yet find)
(Arrow.Table with 153 rows, 9 columns, and schema:
.....

New

julia> CC.load_db!(:inorganic_new)
[ Info: :inorganic_new database file not found, downloading from https://github.com/CalebBell/chemicals/files/6912649/Inorganic.db.csv       
[ Info: :inorganic_new database file downloaded.
[ Info: :inorganic_new arrow file not generated, processing...
syms_i = 9461
syms_unique = 9438
(Arrow.Table with 164 rows, 9 columns, and schema:

comparing the differences, by InChI:

InChI contained in the old database, not present in the new database

  "InChI=1S/CH2.Co/h1H2;/q-1;+1"
  "InChI=1S/Cr.2H2Si/h;2*1H2"
  "InChI=1S/H4Si/h1H4"
  "InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4…  "InChI=1S/F6Si.2H3N/c1-7(2,3,4,5)6;;/h;2*1H3…  "InChI=1S/Bi.2ClH.2H/h;2*1H;;/q+2;;;;/p-2"
  "InChI=1S/Al.Na.2O.2H/q-1;+1;;;;"
  "InChI=1S/BrHO3.Cs/c2-1(3)4;/h(H,2,3,4);/q;+…  "InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,…  "InChI=1S/2BH2.Ti/h2*1H2;"
  "InChI=1S/F6Si.2Na/c1-7(2,3,4,5)6;;/q-2;2*+1"  ""
  "InChI=1S/2Na.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2…

InChI contained in the new database, not present in the old database

  "InChI=1S/Cl2S2/c1-3-4-2"
  "InChI=1S/O.Pr"
  "InChI=1S/Bi.2ClH/h;2*1H/q+2;;/p-2"
  "InChI=1S/Cr.2Si"
  "InChI=1S/C32H16N8.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-…  "InChI=1S/Al.Na.2O/q-1;+1;;"
  "InChI=1S/Al.La.O"
  "InChI=1S/2B.Ti"
  "InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)"
  "InChI=1S/C.Co/q-1;+1"
  "InChI=1S/3O.2Yb/q3*-2;2*+3"
  "InChI=1S/2HI.Sm/h2*1H;/q;;+2/p-2"
  "InChI=1S/3ClH.Ru/h3*1H;/q;;;+3/p-3"
  "InChI=1S/H2O/h1H2"
  "InChI=1S/2B.Zr"
  "InChI=1S/10CO.2Re/c10*1-2;;"
  "InChI=1S/H3NO.H2O4S/c1-2;1-5(2,3)4/h2H,1H2;(H2,1,2,3,4)"
  "InChI=1S/Li.H"
  "InChI=1S/Na.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)"
  "InChI=1S/C.2W/q+1;;-1"
  "InChI=1S/6Al.2O2Si.9O/c;;;;;;2*1-3-2;;;;;;;;;"
  "InChI=1S/B.Li.O"
  "InChI=1S/Cd.2FH/h;2*1H/q+2;;/p-2"