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Chemical Information from the Web
https://docs.ropensci.org/webchem
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Problem with getting predicted properties from Chemspider #134

Closed gulsha87 closed 6 years ago

gulsha87 commented 7 years ago

I tried using the changed code from "partial fix for issue #127" ([])(https://github.com/ropensci/webchem/commit/c6d8089585b7788d4faa6fb7bf79fad1dbe293fc) but get for any csid:

cs_prop(5363) https://www.chemspider.com/Chemical-Structure.5363.html $5363 [1] NA

Warning message: In FUN(X[[i]], ...) : CSID not found... Returning NA.

eduardszoecs commented 6 years ago

Please try the developmental version from github:

> cs_prop(5363)
https://www.chemspider.com/Chemical-Structure.5363.html
$`5363`
$`5363`$acd
                   variable     value error     unit
1                   Density     1.500   0.1    g/cm3
2             Boiling Point   344.600  42.0     mmHg
3           Vapour Pressure     0.000   0.8     25°C
4  Enthalpy of Vaporization    61.200   3.0   kJ/mol
5               Flash Point   162.200  27.9       °C
6       Index of Refraction     1.632    NA     <NA>
7        Molar Refractivity    69.300   0.3      cm3
8         #H bond acceptors     2.000    NA     <NA>
9            #H bond donors     1.000    NA     <NA>
10   #Freely Rotating Bonds     2.000    NA     <NA>
11    #Rule of 5 Violations     1.000    NA     <NA>
12                 ACD/LogP     5.170    NA     <NA>
13        ACD/LogD (pH 5.5)     5.270    NA     <NA>
14         ACD/BCF (pH 5.5)  5935.190    NA     <NA>
15         ACD/KOC (pH 5.5) 17458.260    NA     <NA>
16        ACD/LogD (pH 7.4)     5.130    NA     <NA>
17         ACD/BCF (pH 7.4)  4269.680    NA     <NA>
18         ACD/KOC (pH 7.4) 12559.180    NA     <NA>
19       Polar Surface Area    29.000    NA       Å2
20           Polarizability    27.500   0.5 10-24cm3
21          Surface Tension    51.700   3.0  dyne/cm
22             Molar Volume   194.300   3.0      cm3

$`5363`$epi
                                              prop value_pred       unit_pred                     source_pred value_exp
1                 Log Octanol-Water Partition Coef     4.6600            <NA> Log Kow (KOWWIN v1.67 estimate)      4.76
2                                    Boiling Point   373.6200           deg C                   MPBPWIN v1.42        NA
3                                    Melting Point   136.7900           deg C                   MPBPWIN v1.42     54.00
4                        Water Solubility from KOW     4.6210 mg/L (25 deg C)                     WSKOW v1.41     10.00
5                  Water Solubility from Fragments     9.2998            mg/L                            <NA>        NA
6 Log Octanol-Air Partition Coefficient (25 deg C)    11.4500            <NA>                    KOAWIN v1.10        NA
7                  Log Soil Adsorption Coefficient     4.2650            <NA>                  PCKOCWIN v1.66        NA
          unit_exp                             source_exp
1             <NA>          Chem Inspect Test Inst (1992)
2            deg C                                   <NA>
3            deg C                                   <NA>
4  mg/L (20 deg C)  YALKOWSKY,SH & DANNENFELSER,RM (1992)
5             <NA>                                   <NA>
6             <NA>                                   <NA>
7             <NA>                                   <NA>

$`5363`$source_url
[1] "https://www.chemspider.com/Chemical-Structure.5363.html"