Try the Materials Informatics Toolkit, which is designed to easily handle SMILES data. This and other helpful add-ins are available in the JMP® Marketplace
I have attached the files I used in my part of the session.
In addition I have added code for my dark theme I use for JMP's Python Script Editor. If you wish to use it be sure to understand how those themes work, I haven't had any issues (yet), this is old wish list item so I'm not sure if all the comments are relevant anymore https://community.jmp.com/t5/JMP-Wish-List/JSL-Text-Editor-Color-Themes/idi-p/56203/page/2. The "theme" is controlled by JMPStyles.PFS file found from C:\Users\<username>\AppData\Roaming\JMP\JMP\18 (for windows)
Example of the theme:
Copy paste the theme from here and save it as JMPStyles.PFS (JMP Community doesn't support uploading .PFS files)
The HDBSCAN demo I did does require JMP Pro due to using JMP's Multivariate Embedding platform.
Orange parts are for JMP and blue for Python
I'm mostly getting started with the Python integration in JMP so my Python code definitely isn't the cleanest one, but for a quick example it should be good to go.
I use Python Send() to send variables to Python side
import hdbscan
import jmp
import numpy as np
import pandas as pd
df = pd.DataFrame()
for colname in cluster_cols:
df[colname] = np.array(dt[colname])
clusterer = hdbscan.HDBSCAN(min_cluster_size=int(clustersize), min_samples=int(samples), cluster_selection_epsilon=epsilon)
cluster_labels = clusterer.fit_predict(df)
df['Clusters'] = cluster_labels
col = dt.new_column("CLUSTERS", jmp.DataType.Numeric, jmp.ModelingType.Nominal)
dt[col.name] = list(df.iloc[:,2])
new_col = col.name
del df
The example first runs dimension reduction (tsne or umap), hdbscan on created two columns, displays graph, sets table script to re-create plot, groups columns and sets HDBSCAN parameters to CLUSTERS note column properties
As Python Get Graphics() has been deprecated you have to figure out other ways to get images from Python to JMP. JMP's example show how you can do it by first saving the image and then using JMP's Open() to load the image to JMP. I did demonstrate how you can use python modules io and base64 to load the image to JMP
Finally I want to note that there are many ways to perform the transformation between pandas dataframe and JMP datatable. You can for example do "direct" transform using .csv files, use list(df.iloc[:,2]) or df[col].values.tolist(). There are examples of all of these and I haven't yet made my self familiar with the different methods to be able to make recommendations what you should use.
-Jarmo
hdbscan_fulldemo.jsl
scripters_club_python.jsl
'
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var script = document.createElement('script');
script.src = "https://players.brightcove.net/" + data_account + "/" + data_palyer + "_default/index.min.js";
for(var i=0;i< data.length;i++){
videodata.push(data[i]);
}
}
}
for(var i=0;i< videodata.length;i++){
document.getElementsByClassName('lia-vid-container')[i].innerHTML = videodata[i].outerHTML;
document.body.appendChild(script);
}
}
catch(e){
}
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}
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return obj_l.code.toLowerCase() === newBody.getAttribute("slang").toLowerCase()
});
if (tr_obj.length > 0) {
tr_text = "This post originally written in lilicon-trans-text has been computer translated for you. When you reply, it will also be translated back to lilicon-trans-text.".replace(/lilicon-trans-text/g, tr_obj[0].title);
try {
if ($scope.wootMessages[$rootScope.profLang] != undefined) {
tr_text = $scope.wootMessages[$rootScope.profLang].replace(/lilicon-trans-text/g, tr_obj[0].title);
}
} catch (e) {
}
} else {
//tr_text = "This message was translated for your convenience!";
tr_text = "This message was translated for your convenience!";
}
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if (!document.getElementById("tr-msz-" + value)) {
var tr_para = document.createElement("P");
tr_para.setAttribute("id", "tr-msz-" + value);
tr_para.setAttribute("class", "tr-msz");
tr_para.style.textAlign = 'justify';
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tr_fTag.setAttribute("class", "tFlag");
tr_fTag.setAttribute("src", "/html/assets/lingoTrFlag.PNG");
tr_fTag.style.marginRight = "5px";
tr_fTag.style.height = "14px";
tr_para.appendChild(tr_fTag);
var tr_textNode = document.createTextNode(tr_text);
tr_para.appendChild(tr_textNode);
/* Woot message only for multi source */
if(rootElement.querySelector(".lia-quilt-forum-message")){
rootElement.querySelector(".lia-quilt-forum-message").appendChild(tr_para);
} else if(rootElement.querySelector(".lia-message-view-blog-topic-message")) {
rootElement.querySelector(".lia-message-view-blog-topic-message").appendChild(tr_para);
} else if(rootElement.querySelector(".lia-quilt-blog-reply-message")){
rootElement.querySelector(".lia-quilt-blog-reply-message").appendChild(tr_para);
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rootElement.querySelector(".lia-quilt-tkb-message").appendChild(tr_para);
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rootElement.querySelector(".lia-quilt-tkb-reply-message").insertBefore(tr_para,rootElement.querySelector(".lia-quilt-row.lia-quilt-row-footer"));
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rootElement.querySelector(".lia-quilt-idea-message").appendChild(tr_para);
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rootElement.querySelector(".lia-quilt-column-alley-left").appendChild(tr_para);
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else {
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rootElement.querySelectorAll('div.lia-quilt-row-footer')[0].appendChild(tr_para);
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rootElement.querySelectorAll('div.lia-quilt-column-message-footer')[0].appendChild(tr_para);
}
}
}
} catch (e) {
}
}
} else {
/* Do not display button for same language */
// syncList.remove(value);
var index = $scope.syncList.indexOf(value);
if (index > -1) {
$scope.syncList.splice(index, 1);
}
}
}
}
}
}
angular.forEach(mszList_l, function (value) {
if (document.querySelectorAll('div.lia-js-data-messageUid-' + value).length > 0) {
var rootElements = document.querySelectorAll('div.lia-js-data-messageUid-' + value);
}else if(document.querySelectorAll('.lia-occasion-message-view .lia-component-occasion-message-view').length >0){
var rootElements = document.querySelectorAll('.lia-occasion-message-view .lia-component-occasion-message-view')[0].querySelectorAll('.lia-occasion-description')[0];
}else {
var rootElements = document.querySelectorAll('div.message-uid-' + value);
}
angular.forEach(rootElements, function (rootElement) {
if (value == '767254' && "ForumTopicPage" == "TkbArticlePage") {
rootElement = document.querySelector('.lia-thread-topic');
}
/* V1.1 Remove from UI */
if (document.getElementById("tr-msz-" + value)) {
document.getElementById("tr-msz-" + value).remove();
}
if (document.getElementById("tr-sync-" + value)) {
document.getElementById("tr-sync-" + value).remove();
}
/* XPath expression for subject and Body */
var lingoRBExp = "//lingo-body[@id = " + "'lingo-body-" + value + "'" + "]";
lingoRSExp = "//lingo-sub[@id = " + "'lingo-sub-" + value + "'" + "]";
/* Get translated subject of the message */
lingoRSXML = doc.evaluate(lingoRSExp, doc, null, XPathResult.UNORDERED_NODE_SNAPSHOT_TYPE, null);
for (var i = 0; i < lingoRSXML.snapshotLength; i++) {
/* Replace Reply/Comment subject with transalted subject */
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/*** START : extracting subject from source if selected language and source language is same **/
var sub_L = "";
if (newSub.getAttribute("slang").toLowerCase() == code_l.toLowerCase()) {
if (value == '767254') {
sub_L = decodeURIComponent($scope.sourceContent[value].subject);
}
else{
sub_L = decodeURIComponent($scope.sourceContent[value].subject);
}
} else {
sub_L = newSub.innerHTML;
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/*** End : extracting subject from source if selected language and source language is same **/
/* This code is placed to remove the extra meta tag adding in the UI*/
try{
sub_L = sub_L.replace('<meta http-equiv="Content-Type" content="text/html; charset=UTF-8" />','');
}
catch(e){
}
// if($scope.viewTrContentOnly || (newSub.getAttribute("slang").toLowerCase() != code_l.toLowerCase())) {
if ($scope.viewTrContentOnly) {
if ("ForumTopicPage" == "IdeaPage") {
if (value == '767254') {
if( (sub_L != "") && (sub_L != undefined) && (sub_L != "undefined") ){
document.querySelector('.MessageSubject .lia-message-subject').innerHTML = sub_L;
}
}
}
if ("ForumTopicPage" == "TkbArticlePage") {
if (value == '767254') {
if( (sub_L != "") && (sub_L != undefined) && (sub_L != "undefined") ){
var subTkbElement = document.querySelector('.lia-thread-subject');
if(subTkbElement){
document.querySelector('.lia-thread-subject').innerHTML = sub_L;
}
}
}
}
else if ("ForumTopicPage" == "BlogArticlePage") {
if (value == '767254') {
try {
if((sub_L != "") && (sub_L!= undefined) && (sub_L != "undefined")){
var subElement = rootElement.querySelector('.lia-blog-article-page-article-subject');
if(subElement) {
subElement.innerText = sub_L;
}
}
} catch (e) {
}
/* var subElement = rootElement.querySelectorAll('.lia-blog-article-page-article-subject');
for (var subI = 0; subI < subElement.length; subI++) {
if((sub_L != "") && (sub_L!= undefined) && (sub_L != "undefined")){
subElement[subI].innerHTML = sub_L;
}
} */
}
else {
try {
// rootElement.querySelectorAll('.lia-blog-article-page-article-subject').innerHTML= sub_L;
/** var subElement = rootElement.querySelectorAll('.lia-blog-article-page-article-subject');
for (var j = 0; j < subElement.length; j++) {
if( (sub_L != "") && (sub_L != undefined) && (sub_L != "undefined") ){
subElement[j].innerHTML = sub_L;
}
} **/
} catch (e) {
}
}
}
else {
if (value == '767254') {
try{
/* Start: This code is written by iTalent as part of iTrack LILICON - 98 */
if( (sub_L != "") && (sub_L != undefined) && (sub_L != "undefined") ){
if(document.querySelectorAll('.lia-quilt-forum-topic-page').length > 0){
if(rootElement.querySelector('div.lia-message-subject').querySelector('h5')){
rootElement.querySelector('div.lia-message-subject').querySelector('h5').innerText = decodeURIComponent(sub_L);
} else {
rootElement.querySelector('.MessageSubject .lia-message-subject').innerText = sub_L;
}
} else {
rootElement.querySelector('.MessageSubject .lia-message-subject').innerText = sub_L;
}
}
/* End: This code is written by iTalent as part of iTrack LILICON - 98 */
}
catch(e){
console.log("subject not available for second time. error details: " + e);
}
} else {
try {
/* Start: This code is written by iTalent as part of LILICON - 98 reported by Ian */
if ("ForumTopicPage" == "IdeaPage") {
if( (sub_L != "") && (sub_L != undefined) && (sub_L != "undefined") ){
document.querySelector('.lia-js-data-messageUid-'+ value).querySelector('.MessageSubject .lia-message-subject').innerText = sub_L;
}
}
else{
if( (sub_L != "") && (sub_L != undefined) && (sub_L != "undefined") ){
rootElement.querySelector('.MessageSubject .lia-message-subject').innerText = sub_L;
/* End: This code is written as part of LILICON - 98 reported by Ian */
}
}
} catch (e) {
console.log("Reply subject not available. error details: " + e);
}
}
}
// Label translation
var labelEle = document.querySelector("#labelsForMessage");
if (!labelEle) {
labelEle = document.querySelector(".LabelsList");
}
if (labelEle) {
var listContains = labelEle.querySelector('.label');
if (listContains) {
/* Commenting this code as bussiness want to point search with source language label */
// var tagHLink = labelEle.querySelectorAll(".label")[0].querySelector(".label-link").href.split("label-name")[0];
var lingoLabelExp = "//lingo-label/text()";
trLabels = [];
trLabelsHtml = "";
/* Get translated labels of the message */
lingoLXML = doc.evaluate(lingoLabelExp, doc, null, XPathResult.UNORDERED_NODE_SNAPSHOT_TYPE, null);
/* try{
for(var j=0;j,';
}
trLabelsHtml = trLabelsHtml+'