From 7dadaf3fe9793afe7264125edc4e1f1ccd806dc0 Mon Sep 17 00:00:00 2001
From: Johannes Ranke
Date: Thu, 28 Nov 2024 13:02:04 +0100
Subject: Update online docs
---
docs/reference/pai.html | 73 +++++++++++++++++++++++++++++++++++++------------
1 file changed, 55 insertions(+), 18 deletions(-)
(limited to 'docs/reference/pai.html')
diff --git a/docs/reference/pai.html b/docs/reference/pai.html
index 96c6782..30bbbac 100644
--- a/docs/reference/pai.html
+++ b/docs/reference/pai.html
@@ -1,9 +1,13 @@
-An R6 class for pesticidal active ingredients and associated data — pai • chents
+An R6 class for pesticidal active ingredients and associated data — pai • chentsSkip to contents
@@ -11,7 +15,7 @@ internet if available.">
chents
- 0.3.6
+ 0.3.7
bcpc
Information retrieved from the BCPC compendium available online
-at <pesticidecompendium.bcpc.org>
-Creates a new instance of this R6 class.
+at <pesticidecompendium.bcpc.org>
@@ -91,11 +96,8 @@ Creates a new instance of this chents::chent$try_pubchem()
Method new()
-
This class is derived from chent. It makes it easy
-to create a chent from the ISO common name of a pesticide active
-ingredient, and additionally stores the ISO name as well as
-the complete result of querying the BCPC compendium using
-bcpc_query.
+
+
Usage
pai$new(iso,
@@ -107,7 +109,7 @@ the complete result of querying the BCPC compendium using
pubchem_from ="auto", rdkit =TRUE, template =NULL,
- chyaml =TRUE
+ chyaml =FALSE)
@@ -122,6 +124,42 @@ BCPC compendium
Alternative identifier used for querying pubchem
+
smiles
+
Optional user provided SMILES code
+
+
+
inchikey
+
Optional user provided InChI Key
+
+
+
bcpc
+
Should the BCPC compendium be queried?
+
+
+
pubchem
+
Should an attempt be made to retrieve chemical
+information from PubChem via the webchem package?
+
+
+
pubchem_from
+
Possibility to select the argument
+that is used to query pubchem
+
+
+
rdkit
+
Should an attempt be made to retrieve chemical
+information from a local rdkit installation via python
+and the reticulate package?
+
+
+
template
+
An optional SMILES code to be used as template for RDKit
+
+
+
chyaml
+
Should we look for a identifier.yaml file in the working
+
+
@@ -163,7 +201,6 @@ BCPC compendium
#> 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#> <pai> with ISO common name $iso atrazine #> <chent>
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