From 79123acfdd9a9b905a5b177e2b7aa0d604e52267 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Fri, 19 Nov 2021 00:22:03 +0100 Subject: Add plot example, update static docs --- docs/reference/Rplot001.png | Bin 0 -> 19923 bytes docs/reference/chent-1.png | Bin 34374 -> 46431 bytes docs/reference/chent.html | 368 +++++++++++++++++++++++++++++-------- docs/reference/draw_svg.chent.html | 70 ++++--- docs/reference/index.html | 57 ++++-- docs/reference/pai-1.png | Bin 0 -> 33683 bytes docs/reference/pai.html | 155 +++++++++++----- docs/reference/plot.chent-1.png | Bin 34374 -> 46149 bytes docs/reference/plot.chent.html | 86 +++++---- docs/reference/pp.html | 120 ++++++++---- docs/reference/print.chent.html | 63 ++++--- docs/reference/print.pai.html | 63 ++++--- 12 files changed, 693 insertions(+), 289 deletions(-) create mode 100644 docs/reference/Rplot001.png create mode 100644 docs/reference/pai-1.png (limited to 'docs/reference') diff --git a/docs/reference/Rplot001.png b/docs/reference/Rplot001.png new file mode 100644 index 0000000..377b927 Binary files /dev/null and b/docs/reference/Rplot001.png differ diff --git a/docs/reference/chent-1.png b/docs/reference/chent-1.png index a1798d9..7229a66 100644 Binary files a/docs/reference/chent-1.png and b/docs/reference/chent-1.png differ diff --git a/docs/reference/chent.html b/docs/reference/chent.html index 3d0928c..941eabb 100644 --- a/docs/reference/chent.html +++ b/docs/reference/chent.html @@ -8,21 +8,29 @@ An R6 class for chemical entities with associated data — chent • chents + - + - - + + + + + + + - + + - + - - + + + @@ -30,12 +38,12 @@ - + - +python bindings are installed." /> + @@ -49,9 +57,10 @@ python bindings are installed and configured for use with PythonInR." /> + - +
@@ -73,7 +82,7 @@ python bindings are installed and configured for use with PythonInR." /> -
+
@@ -107,49 +116,262 @@ python bindings are installed and configured for use with PythonInR." />
-

The class is initialised with an identifier. Chemical information is retrieved from the internet. Additionally, it can be generated using RDKit if RDKit and its -python bindings are installed and configured for use with PythonInR.

- +python bindings are installed.

-
chent
- + +

Format

An R6Class generator object

- -

Fields

+

Public fields

- -
+

identifier

The identifier that was used to initiate the object, with attribute 'source'

-
inchikey

InChI Key, with attribute 'source'

-
smiles

SMILES code, with attribute 'source'

-
mw

Molecular weight, with attribute 'source'

-
pubchem

List of information retreived from PubChem

-
rdkit

List of information obtained with RDKit, if installed and -configured for use with PythonInR

-
svg

SVG code

-
Picture

Graph as a picture object obtained using grImport

-
Pict_font_size

Font size as extracted from the intermediate PostScript file

-
pdf_height

Height of the MediaBox in the pdf after cropping

-
p0

Vapour pressure in Pa

-
cwsat

Water solubility in mg/L

-
chyaml

List of information obtained from a YAML file

-
soil_degradation

Dataframe of modelling DT50 values

-
soil_ff

Dataframe of formation fractions

-
soil_sorption

Dataframe of soil sorption data

-
PUF

Plant uptake factor

-
+ +
inchikey

InChI Key, with attribute 'source'

+ +
smiles

SMILES code, with attribute 'source'

+ +
mw

Molecular weight, with attribute 'source'

+ +
pubchem

List of information retreived from PubChem

+ +
rdkit

List of information obtained with RDKit

+ +
mol

<rdkit.Chem.rdchem.Mol> object

+ +
svg

SVG code

+ +
Picture

Graph as a picture object obtained using grImport

+ +
Pict_font_size

Font size as extracted from the intermediate PostScript file

+ +
pdf_height

Height of the MediaBox in the pdf after cropping

+ +
p0

Vapour pressure in Pa

+ +
cwsat

Water solubility in mg/L

+ +
chyaml

List of information obtained from a YAML file

+ +
soil_degradation

Dataframe of modelling DT50 values

+ +
soil_ff

Dataframe of formation fractions

+ +
soil_sorption

Dataframe of soil sorption data

+ +
PUF

Plant uptake factor

+ +

+

Methods

+ +

Public methods

+ + +


+

Method new()

+ +

Usage

+

chent$new(
+  identifier,
+  smiles = NULL,
+  smiles_source = "user",
+  inchikey = NULL,
+  inchikey_source = "user",
+  pubchem = TRUE,
+  pubchem_from = c("name", "smiles", "inchikey"),
+  rdkit = TRUE,
+  template = NULL,
+  chyaml = TRUE
+)

+ +


+

Method try_pubchem()

+ +

Usage

+

chent$try_pubchem(query, from = "name")

+ +


+

Method get_pubchem()

+ +

Usage

+

chent$get_pubchem(pubchem_cid)

+ +


+

Method get_rdkit()

+ +

Usage

+

chent$get_rdkit(template = NULL)

+ +


+

Method get_chyaml()

+ +

Usage

+

chent$get_chyaml(
+  repo = c("wd", "local", "web"),
+  chyaml = paste0(URLencode(self$identifier), ".yaml")
+)

+ +


+

Method add_p0()

+ +

Usage

+

chent$add_p0(p0, T = NA, source = NA, page = NA, remark = "")

+ +


+

Method add_cwsat()

+ +

Usage

+

chent$add_cwsat(cwsat, T = NA, pH = NA, source = NA, page = NA, remark = "")

+ +


+

Method add_PUF()

+ +

Usage

+

chent$add_PUF(
+  PUF = 0,
+  source = "focus_generic_gw_2014",
+  page = 41,
+  remark = "Conservative default value"
+)

+ +


+

Method add_TP()

+ +

Usage

+

chent$add_TP(x, smiles = NULL, pubchem = FALSE)

+ +


+

Method add_transformation()

+ +

Usage

+

chent$add_transformation(
+  study_type,
+  TP_identifier,
+  max_occurrence,
+  remark = "",
+  source = NA,
+  pages = NA
+)

+ +


+

Method add_soil_degradation()

+ +

Usage

+

chent$add_soil_degradation(
+  soils,
+  DT50_mod,
+  DT50_mod_ref,
+  type = NA,
+  country = NA,
+  pH_orig = NA,
+  pH_medium = NA,
+  pH_H2O = NA,
+  perc_OC = NA,
+  temperature = NA,
+  moisture = NA,
+  category = "lab",
+  formulation = NA,
+  model = NA,
+  chi2 = NA,
+  remark = "",
+  source,
+  page = NA
+)

+ +


+

Method add_soil_ff()

+ +

Usage

+

chent$add_soil_ff(target, soils, ff = 1, remark = "", source, page = NA)

+ +


+

Method add_soil_sorption()

+ +

Usage

+

chent$add_soil_sorption(
+  soils,
+  Kf,
+  Kfoc,
+  N,
+  type = NA,
+  pH_orig = NA,
+  pH_medium = NA,
+  pH_H2O = NA,
+  perc_OC = NA,
+  perc_clay = NA,
+  CEC = NA,
+  remark = "",
+  source,
+  page = NA
+)

+ +


+

Method pdf()

+ +

Usage

+

chent$pdf(
+  file = paste0(self$identifier, ".pdf"),
+  dir = "structures/pdf",
+  template = NULL
+)

+ +


+

Method png()

+ +

Usage

+

chent$png(
+  file = paste0(self$identifier, ".png"),
+  dir = "structures/png",
+  antialias = "gray"
+)

+ +


+

Method emf()

+ +

Usage

+

chent$emf(file = paste0(self$identifier, ".emf"), dir = "structures/emf")

+ +


+

Method clone()

+

The objects of this class are cloneable with this method.

Usage

+

chent$clone(deep = FALSE)

+ +

Arguments

+

+
deep

Whether to make a deep clone.

+ +

+ +

Examples

-
oct <- chent$new("1-octanol", smiles = "CCCCCCCCO")
#> PubChem:
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON
#> -#> Initialize Python Version 2.7.13 (default, Sep 26 2018, 18:42:22) -#> [GCC 6.3.0 20170516]
#> Trying to get chemical information from RDKit using User SMILES -#> CCCCCCCCO
#> Did not find chyaml file ./1-octanol.yaml
print(oct)
#> <chent> +
oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") +
#> PubChem:
#> Trying to get chemical information from RDKit using user SMILES +#> CCCCCCCCO
#> Did not find chyaml file ./1-octanol.yaml
print(oct) +
#> <chent> #> Identifier $identifier 1-octanol #> InChI Key $inchikey KBPLFHHGFOOTCA-UHFFFAOYSA-N #> SMILES string $smiles: @@ -157,12 +379,16 @@ configured for use with PythonInR

#> "CCCCCCCCO" "CCCCCCCCO" #> Molecular weight $mw: 130.2 #> PubChem synonyms (up to 10): -#> [1] "957" "1-octanol" "Octan-1-ol" "octanol" -#> [5] "111-87-5" "N-octanol" "Capryl alcohol" "Octyl alcohol" -#> [9] "caprylic alcohol" "n-Octyl alcohol"
if (!is.null(oct$Picture)) { - plot(oct) -}
caffeine <- chent$new("caffeine")
#> PubChem:
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON
#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES -#> CN1C=NC2=C1C(=O)N(C(=O)N2C)C
#> Did not find chyaml file ./caffeine.yaml
print(caffeine)
#> <chent> +#> [1] "1-octanol" "Octan-1-ol" "octanol" "111-87-5" +#> [5] "N-octanol" "Octyl alcohol" "Capryl alcohol" "caprylic alcohol" +#> [9] "n-Octyl alcohol" "Heptyl carbinol"
if (!is.null(oct$Picture)) { + plot(oct) +} +
+caffeine <- chent$new("caffeine") +
#> PubChem:
#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES +#> CN1C=NC2=C1C(=O)N(C(=O)N2C)C
#> Did not find chyaml file ./caffeine.yaml
print(caffeine) +
#> <chent> #> Identifier $identifier caffeine #> InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N #> SMILES string $smiles: @@ -170,41 +396,39 @@ configured for use with PythonInR

#> "CN1C=NC2=C1C(=O)N(C(=O)N2C)C" #> Molecular weight $mw: 194.2 #> PubChem synonyms (up to 10): -#> [1] "2519" "caffeine" -#> [3] "58-08-2" "Guaranine" -#> [5] "1,3,7-Trimethylxanthine" "Thein" -#> [7] "Cafeina" "Methyltheobromine" -#> [9] "Koffein" "Mateina"
if (!is.null(caffeine$Picture)) { - plot(caffeine) -}
+#> [1] "caffeine" "58-08-2" +#> [3] "1,3,7-Trimethylxanthine" "Guaranine" +#> [5] "Thein" "Methyltheobromine" +#> [7] "Cafeina" "Theine" +#> [9] "Koffein" "Mateina"
if (!is.null(caffeine$Picture)) { + plot(caffeine) +} +
- + + + diff --git a/docs/reference/draw_svg.chent.html b/docs/reference/draw_svg.chent.html index 582aa0c..1805ff1 100644 --- a/docs/reference/draw_svg.chent.html +++ b/docs/reference/draw_svg.chent.html @@ -8,21 +8,29 @@ Draw SVG graph from a chent object using RDKit — draw_svg.chent • chents + - + - - + + + + + + + - + + - + - - + + + @@ -30,10 +38,10 @@ - + - + @@ -47,9 +55,10 @@ + - +
@@ -71,7 +80,7 @@ -
+
@@ -105,14 +114,17 @@
-

Draw SVG graph from a chent object using RDKit

-
-
draw_svg.chent(x, width = 300, height = 150,
-  filename = paste0(names(x$identifier), ".svg"), subdir = "svg")
- +
draw_svg.chent(
+  x,
+  width = 300,
+  height = 150,
+  filename = paste0(names(x$identifier), ".svg"),
+  subdir = "svg"
+)
+

Arguments

@@ -137,31 +149,33 @@

The path to which the file should be written

- - - + + + + diff --git a/docs/reference/index.html b/docs/reference/index.html index f08563c..9de4a87 100644 --- a/docs/reference/index.html +++ b/docs/reference/index.html @@ -8,21 +8,29 @@ Function reference • chents + - + - - + + + + + + + - + + - + - - + + + @@ -30,10 +38,12 @@ + + @@ -44,9 +54,10 @@ + - +
@@ -68,7 +79,7 @@ -
+
@@ -114,6 +125,11 @@

+ + + + + @@ -161,27 +177,30 @@
- + + + diff --git a/docs/reference/pai-1.png b/docs/reference/pai-1.png new file mode 100644 index 0000000..c235304 Binary files /dev/null and b/docs/reference/pai-1.png differ diff --git a/docs/reference/pai.html b/docs/reference/pai.html index e240e11..e5ecb99 100644 --- a/docs/reference/pai.html +++ b/docs/reference/pai.html @@ -8,21 +8,29 @@ An R6 class for pesticidal active ingredients and associated data — pai • chents + - + - - + + + + + + + - + + - + - - + + + @@ -30,11 +38,11 @@ - + - + @@ -48,9 +56,10 @@ Additional chemical information is retrieved from the internet if available." /> + - +
@@ -72,7 +81,7 @@ Additional chemical information is retrieved from the internet if available." /> -
+
@@ -106,30 +115,92 @@ Additional chemical information is retrieved from the internet if available." />
-

The class is initialised with an identifier which is generally an ISO common name. Additional chemical information is retrieved from the internet if available.

-
-
pai
- + +

Format

An R6Class generator object

- -

Fields

+

Super class

+ +

chents::chent -> pai

+

Public fields

+ +

+
iso

ISO common name according to ISO 1750 as retreived from pesticidecompendium.bcpc.org

+ +
bcpc

List of information retrieved from pesticidecompendium.bcpc.org

+ +

+

Methods

-
-
iso

ISO common name according to ISO 1750 as retreived from www.alanwood.net/pesticides

-
alanwood

List of information retreived from www.alanwood.net/pesticides

-
- +

Public methods

+ + +

Inherited methods + +
+ +
+

Method new()

+ +

Usage

+

pai$new(
+  iso,
+  identifier = iso,
+  smiles = NULL,
+  smiles_source = "user",
+  inchikey = NULL,
+  inchikey_source = "user",
+  bcpc = TRUE,
+  pubchem = TRUE,
+  pubchem_from = "auto",
+  rdkit = TRUE,
+  template = NULL,
+  chyaml = TRUE
+)

+ +


+

Method clone()

+

The objects of this class are cloneable with this method.

Usage

+

pai$clone(deep = FALSE)

+ +

Arguments

+

+
deep

Whether to make a deep clone.

+ +

+ +

Examples

-
atr <- pai$new("atrazine")
#> alanwood.net:
#> Querying atrazine.html
#> PubChem:
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/cids/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON
#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES -#> CCNC1=NC(=NC(=N1)Cl)NC(C)C
#> Did not find chyaml file ./atrazine.yaml
print(atr)
#> <pai> with ISO common name $iso atrazine +
atr <- pai$new("atrazine") +
#> BCPC:
#> PubChem:
#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES +#> CCNC1=NC(=NC(=N1)Cl)NC(C)C
#> Did not find chyaml file ./atrazine.yaml
print(atr) +
#> <pai> with ISO common name $iso atrazine #> <chent> #> Identifier $identifier atrazine #> InChI Key $inchikey MXWJVTOOROXGIU-UHFFFAOYSA-N @@ -138,36 +209,36 @@ Additional chemical information is retrieved from the internet if available.

#> "CCNC1=NC(=NC(=N1)Cl)NC(C)C" #> Molecular weight $mw: 215.7 #> PubChem synonyms (up to 10): -#> [1] "2256" "atrazine" "1912-24-9" "Gesaprim" "Chromozin" -#> [6] "Oleogesaprim" "Aktikon" "Argezin" "Atazinax" "Atranex"
+#> [1] "atrazine" "1912-24-9" "Gesaprim" "Oleogesaprim" "Chromozin" +#> [6] "Aktikon" "Atrazin" "Argezin" "Atazinax" "Atranex"
if (!is.null(atr$Picture)) { + plot(atr) +} +
- + + + diff --git a/docs/reference/plot.chent-1.png b/docs/reference/plot.chent-1.png index a1798d9..330f0a5 100644 Binary files a/docs/reference/plot.chent-1.png and b/docs/reference/plot.chent-1.png differ diff --git a/docs/reference/plot.chent.html b/docs/reference/plot.chent.html index fddd2e8..62bf38f 100644 --- a/docs/reference/plot.chent.html +++ b/docs/reference/plot.chent.html @@ -8,21 +8,29 @@ Plot method for chent objects — plot.chent • chents + - + - - + + + + + + + - + + - + - - + + + @@ -30,10 +38,10 @@ - + - + @@ -47,9 +55,10 @@ + - +
@@ -71,7 +80,7 @@ -
+
@@ -105,14 +114,12 @@
-

Plot method for chent objects

-
# S3 method for chent
-plot(x, ...)
- +plot(x, ...) +

Arguments

@@ -125,11 +132,13 @@

Further arguments passed to grid.picture

- +

Examples

-
caffeine <- chent$new("caffeine")
#> PubChem:
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON
#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES -#> CN1C=NC2=C1C(=O)N(C(=O)N2C)C
#> Did not find chyaml file ./caffeine.yaml
print(caffeine)
#> <chent> +
caffeine <- chent$new("caffeine") +
#> PubChem:
#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES +#> CN1C=NC2=C1C(=O)N(C(=O)N2C)C
#> Did not find chyaml file ./caffeine.yaml
print(caffeine) +
#> <chent> #> Identifier $identifier caffeine #> InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N #> SMILES string $smiles: @@ -137,38 +146,39 @@ #> "CN1C=NC2=C1C(=O)N(C(=O)N2C)C" #> Molecular weight $mw: 194.2 #> PubChem synonyms (up to 10): -#> [1] "2519" "caffeine" -#> [3] "58-08-2" "Guaranine" -#> [5] "1,3,7-Trimethylxanthine" "Thein" -#> [7] "Cafeina" "Methyltheobromine" -#> [9] "Koffein" "Mateina"
if (!is.null(caffeine$Picture)) { - plot(caffeine) -}
+#> [1] "caffeine" "58-08-2" +#> [3] "1,3,7-Trimethylxanthine" "Guaranine" +#> [5] "Thein" "Methyltheobromine" +#> [7] "Cafeina" "Theine" +#> [9] "Koffein" "Mateina"
if (!is.null(caffeine$Picture)) { + plot(caffeine) +} +
- + + + diff --git a/docs/reference/pp.html b/docs/reference/pp.html index aa660cb..c4e4a01 100644 --- a/docs/reference/pp.html +++ b/docs/reference/pp.html @@ -8,21 +8,29 @@ R6 class for holding a product with at least one active ingredient — pp • chents + - + - - + + + + + + + - + + - + - - + + + @@ -30,10 +38,10 @@ - + - + @@ -47,9 +55,10 @@ + - +
@@ -71,7 +80,7 @@ -
+
@@ -105,54 +114,93 @@
-

An R6 class for holding information about a product with at least one active ingredient

-
-
pp
- + +

Format

An R6Class generator object.

- -

Fields

+

Public fields

- -
+

name

The name of the product

-
ais

A list of active ingredients

-
concentrations

The concentration of the ais

-
concentration_units

Defaults to g/L

-
+ +
ais

A list of active ingredients

+ +
concentrations

The concentration of the ais

+ +
concentration_units

Defaults to g/L

+ +

+

Methods

+ +

Public methods

- - + + + + diff --git a/docs/reference/print.chent.html b/docs/reference/print.chent.html index 8f0dd0d..b188ed9 100644 --- a/docs/reference/print.chent.html +++ b/docs/reference/print.chent.html @@ -8,21 +8,29 @@ Printing method for chent objects — print.chent • chents + - + - - + + + + + + + - + + - + - - + + + @@ -30,10 +38,10 @@ - + - + @@ -47,9 +55,10 @@ + - +
@@ -71,7 +80,7 @@ -
+
@@ -105,14 +114,12 @@
-

Printing method for chent objects

-
# S3 method for chent
-print(x, ...)
- +print(x, ...) +

Arguments

@@ -125,31 +132,33 @@

Further arguments for compatibility with the S3 method

- - - + + + + diff --git a/docs/reference/print.pai.html b/docs/reference/print.pai.html index add2687..284792f 100644 --- a/docs/reference/print.pai.html +++ b/docs/reference/print.pai.html @@ -8,21 +8,29 @@ Printing method for pai objects (pesticidal active ingredients) — print.pai • chents + - + - - + + + + + + + - + + - + - - + + + @@ -30,10 +38,10 @@ - + - + @@ -47,9 +55,10 @@ + - +
@@ -71,7 +80,7 @@ -
+
@@ -105,14 +114,12 @@
-

Printing method for pai objects (pesticidal active ingredients)

-
# S3 method for pai
-print(x, ...)
- +print(x, ...) +

Arguments

@@ -125,31 +132,33 @@

Further arguments for compatibility with the S3 method

- - - + + + + -- cgit v1.2.1