diff --git a/Output/Graph/cn.js b/Output/Graph/cn.js
index 0be4cedd95ec434e295e3581638a47a0c6eb1627..a1f6ea8db1d78c1198c38fff630e514c01606527 100644
--- a/Output/Graph/cn.js
+++ b/Output/Graph/cn.js
@@ -11,7 +11,8 @@ var svg = d3.select("svg.graph")
.call(zoom),
width = svg.attr("width"),
height = svg.attr("height");
-
+var textinfo='';
+var textabstract='';
/**
* creates node object and associated attributes
*/
@@ -179,7 +180,7 @@ function updateNodes(nodes) {
node.append("circle")
.attr("class", "circle")
- .attr("r", function(d) {return r+d.citations*0.1})
+ .attr("r", function(d) {return 1.5*r+d.citations*0.05})
.style("fill", function(d){ return color(d.group)})
.on('click', clickNode);
@@ -197,11 +198,11 @@ function updateNodes(nodes) {
* @param {string} target - target-node
*/
function updateMarker(color, target) {
- var radius = r+target.citations*0.1;
- svg.append('defs').append('marker') //arrowhead
+ var radius=1.5*r+target.citations*0.05
+ svg.append('defs').append('marker')//arrowhead
.attr('id',color.replace("#", "")+radius)
.attr('viewBox','-0 -5 10 10')
- .attr('refX',radius+10)
+ .attr('refX',radius+9.5)
.attr('refY',0)
.attr('orient','auto')
.attr('markerWidth',10)
@@ -209,7 +210,7 @@ function updateMarker(color, target) {
.attr('xoverflow','visible')
.append('svg:path')
.attr('d', 'M 0,-5 L 10 ,0 L 0,5')
- .attr('fill', color) //arrowhead color
+ .attr('fill', color)//arrowhead color
.style('stroke','none');
return "url(" + color + radius + ")";
};
@@ -226,6 +227,8 @@ function clickNode(node) {
d3.select(this.parentNode).selectAll(".circle").style("stroke","black")
marklink(node)
textfunc(node)
+ resetbuttonhighlight()
+ highlightbutton("overview")
}
/**
@@ -236,6 +239,9 @@ function clickRect() {
d3.selectAll(".link")
.style("stroke", "#999")
.attr('marker-end', function(d) {return updateMarker('#999', d.target);})
+ textabstract='';
+ textinfo='';
+ resetbuttonhighlight()
document.getElementById('textbox').innerHTML = "Click node";
}
@@ -294,10 +300,36 @@ function firstauthor(authors){
* @param {object} node - data of current node
*/
function textfunc(node){
- document.getElementById('textbox').innerHTML = "Title:" + '</br>' + node.name +
+ textinfo="Title:" + '</br>' + node.name +
'</br>' +'</br>'+"Author:"+ '</br>' +node.author+'</br>'+'</br>'+"Year:"+'</br>'
+node.year+'</br>'+'</br>'+"doi:"+'</br>'+'<a href="'+node.doi+ '">'+node.doi
+'</a>'+'</br>'+'</br>'+"Citations:"+'</br>'+node.citations;
+ textabstract=node.abstract;
+ document.getElementById('textbox').innerHTML = textinfo;
+}
+
+
+function highlightbutton(btn){
+ resetbuttonhighlight();
+ document.getElementById(btn).style.background="#DCDCDC";
+}
+function resetbuttonhighlight(){
+ document.getElementById("overview").style.background='';
+ document.getElementById("abstract").style.background='';
+}
+
+function displayabstract(a){
+ if(textabstract=='' && textinfo==''){
+ document.getElementById('textbox').innerHTML="Click node";
+ }
+ else{
+ if (a==true){
+ document.getElementById('textbox').innerHTML =textabstract;
+ }
+ else{
+ document.getElementById('textbox').innerHTML =textinfo;
+ }
+ }
}
/**
diff --git a/Output/Graph/index.html b/Output/Graph/index.html
index e4845d9f7aee1b3eed1b6247358cf8f209aba488..846551f8deb7bab394a66716372fd1cec5247061 100644
--- a/Output/Graph/index.html
+++ b/Output/Graph/index.html
@@ -27,6 +27,23 @@
button.save{
margin-left: 330px;
}
+ button.abstract{
+ width:146px;
+ position:absolute;
+ top: 181px;
+ left: 1114px;
+ border-radius:0;
+ border:1px solid #909090;
+ }
+ button.overview{
+ width:147px;
+ position:absolute;
+ display:inline-block;
+ top: 181px;
+ left: 968px;
+ border-radius:0;
+ border:1px solid #909090;
+ }
div.legendbox {
width:270px;
@@ -75,6 +92,9 @@
<button class="resetZoom" onclick="resetZoom()">Reset zoom</button>
<button class="center" onclick="center()">Center</button>
<button class="save" onclick="savesvg()">Save</button>
+ <button id="overview" class="overview" onclick='displayabstract(false),highlightbutton("overview")'>Overview</button>
+ <button id="abstract" class="abstract" onclick='displayabstract(true),highlightbutton("abstract")'>Abstract</button>
+
<!-- link D3 (version 5) -->
<script src="https://d3js.org/d3.v5.min.js"></script>
diff --git a/Output/Graph/json_text.json b/Output/Graph/json_text.json
index 546be1993ed58042d3ac61cf095626e42e91c8ee..2ac1c1733f8ab395f5b9cf4d88e501e3c4cf1c39 100644
--- a/Output/Graph/json_text.json
+++ b/Output/Graph/json_text.json
@@ -6,7 +6,8 @@
"year":"1997",
"doi": "https://doi.org/10.1021/acs.jcim.9b00249",
"group": "input",
- "citations": 0
+ "citations": 0,
+ "abstract":"Ehmki ein langer text"
},
{
"name": "Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems ",
@@ -14,7 +15,8 @@
"year":"1937",
"doi": "https://doi.org/10.1021/acs.chemrev.1c00107",
"group": "citing",
- "citations": 140
+ "citations": 140,
+ "abstract":"Keit ein langer text"
},
{
"name": "Disconnected Maximum Common Substructures under Constraints ",
@@ -22,7 +24,8 @@
"year":"1991",
"doi": "https://doi.org/10.1021/acs.jcim.0c00741",
"group": "citing",
- "citations": 300
+ "citations": 300,
+ "abstract":"Schmidt ein langer text"
},
{
"name": "Evolution of Novartis\u2019 Small Molecule Screening Deck Design ",
@@ -30,7 +33,8 @@
"year":"2001",
"doi": "https://doi.org/10.1021/acs.jmedchem.0c01332",
"group": "input",
- "citations": 250
+ "citations": 250,
+ "abstract":"Schuffenhauer ein langer text"
},
{
"name": "Comparing Molecular Patterns Using the Example of SMARTS: Theory and Algorithms ",
@@ -38,7 +42,8 @@
"year":"2021",
"doi": "https://doi.org/10.1021/acs.jcim.9b00250",
"group": "cited",
- "citations": 130
+ "citations": 130,
+ "abstract":"Schmidt ein langer text"
},
{
"name": "Machine learning accelerates quantum mechanics predictions of molecular crystals ",
@@ -46,7 +51,8 @@
"year":"2011",
"doi": "https://doi.org/10.1016/j.physrep.2021.08.002",
"group": "cited",
- "citations": 170
+ "citations": 170,
+ "abstract":"Han ein langer text"
},
{
"name": "The Growing Importance of Chirality in 3D Chemical Space Exploration and Modern Drug Discovery Approaches for Hit-ID ",
@@ -54,7 +60,8 @@
"year":"2001",
"doi": "https://doi.org/10.1021/acsmedchemlett.1c00251",
"group": "cited",
- "citations": 210
+ "citations": 210,
+ "abstract":"Silvestri ein langer text"
},
{
"name": "Target-Based Evaluation of \u201cDrug-Like\u201d Properties and Ligand Efficiencies ",
@@ -62,7 +69,8 @@
"year":"2003",
"doi": "https://doi.org/10.1021/acs.jmedchem.1c00416",
"group": "cited",
- "citations": 10
+ "citations": 10,
+ "abstract":"Leeson ein langer text"
},
{
"name": "BonMOLi\u00e8re: Small-Sized Libraries of Readily Purchasable Compounds, Optimized to Produce Genuine Hits in Biological Screens across the Protein Space ",
@@ -70,7 +78,8 @@
"year":"2003",
"doi": "https://doi.org/10.3390/ijms22157773",
"group": "cited",
- "citations": 80
+ "citations": 80,
+ "abstract":"Mathai ein langer text"
},
{
"name": "Accelerating high-throughput virtual screening through molecular pool-based active learning ",
@@ -78,7 +87,8 @@
"year":"2013",
"doi": "https://doi.org/10.1039/D0SC06805E",
"group": "cited",
- "citations": 60
+ "citations": 60,
+ "abstract":"Graff ein langer text"
},
{
"name": "Compound Screening ",
@@ -86,7 +96,8 @@
"year":"2009",
"doi": "https://doi.org/10.1016/B978-0-12-820472-6.00078-5",
"group": "citing",
- "citations": 280
+ "citations": 280,
+ "abstract":"Numao ein langer text"
}
],
"links": [
diff --git a/Output/Graph_mit_Zeitstrahl/cn_Zeitstrahl.js b/Output/Graph_mit_Zeitstrahl/cn_Zeitstrahl.js
index f78f6537bd6875a4ca19061dffe36636808b6cca..ce08a98ad560cb3d6867c3fcf3c708ac6086c6f8 100644
--- a/Output/Graph_mit_Zeitstrahl/cn_Zeitstrahl.js
+++ b/Output/Graph_mit_Zeitstrahl/cn_Zeitstrahl.js
@@ -11,6 +11,8 @@ var svg = d3.select("svg")
.call(zoom),
width = svg.attr("width"),
height = svg.attr("height");
+var textinfo='';
+var textabstract='';
/**
* creates node object and associated attributes
@@ -22,7 +24,10 @@ color = d3.scaleOrdinal()
.range([' #01d7c0', ' #8b90fe ', ' #a15eb2 ']),
yscale = d3.scaleOrdinal()
.domain(["citing", "input", "cited"])
- .range([50, height/2, height-50]),
+ .range([0, 200, 400]),
+linetype=d3.scaleOrdinal()
+ .domain(["line","dotted"])
+ .range([("8,0"),("8,8")]),
toRemove;
/**
@@ -42,6 +47,59 @@ var rect = svg.append("rect")
.style("fill", 'white')
.on('click', clickRect);
+/**
+* creates svg object (legend) and associated attributes
+*/
+var svglegend = d3.select("svg.legendsvg"),
+legendposition = [65,95,125],
+arrowlegendposition = [0,25],
+arrowgroupnames = ["citation","self-citation"],
+groupnames = ["citing","input","cited"];
+
+var legend = svglegend.selectAll(".legend")
+ .data(legendposition)
+ .enter()
+ .append("g")
+ .attr("class","legend")
+ .attr("transform", function(d,i) {return "translate(0," + d + ")"; });
+
+legend.append("text")
+ .attr("x", 80)
+ .attr("y", 0)
+ .attr("dy", ".35em")
+ .style("text-anchor", "start")
+ .text(function(d,i){return groupnames[i]});
+
+legend.append("circle")
+ .attr("r", r)
+ .attr("cx",30-r)
+ .style("fill", color);
+
+var legendarrow = svglegend.selectAll(".legendarr")
+ .data(arrowlegendposition)
+ .enter()
+ .append("g")
+ .attr("class","legendarr")
+ .attr("transform", function(d) { return "translate(0," + d + ")"; });
+
+legendarrow.append("line")
+ .attr("x1", 10)
+ .attr("x2", 50)
+ .attr("y1", 10)
+ .attr("y2", 10)
+ .style("stroke-dasharray",linetype)
+ .style("stroke", '#999')
+ .style("stroke-width", "1px")
+ .style('pointer-events', 'none')
+ .attr('marker-end',updateMarker('#999',this));
+
+legendarrow.append("text")
+ .attr("x", 80)
+ .attr("y", 10)
+ .attr("dy", ".35em")
+ .style("text-anchor", "start")
+ .text(function(d,i){return arrowgroupnames[i]});
+
/**
* creates a new simulation
* arranges the nodes according to their group on the y-axis
@@ -95,7 +153,7 @@ d3.json("json_text.json").then(function(graph) {
* @param {object} nodes - nodes
* @param {object} links - links
*/
-function update(links, nodes) {
+function update(links, nodes) { //THISS
updateXAxis(nodes);
updateLinks(links);
updateNodes(nodes);
@@ -106,12 +164,13 @@ function update(links, nodes) {
simulation.force("link")
.links(links);
- d3.selectAll(".link")
- .attr('marker-end', function(d) {return updateMarker("#999", d.target);});
+ link
+ .attr('marker-end', function(d) {return updateMarker("#999", d.target);})
+ .style("stroke-dasharray",function(d){return self_cit(d.source,d.target)? ("8,8"): ("1,0")});
}
/**
-* initializes and shows xAxis
+* initializes and shows xAxis THISS
* @param {object} nodes - nodes
*/
function updateXAxis(nodes) {
@@ -166,7 +225,7 @@ function updateNodes(nodes) {
node.append("circle")
.attr("class", "circle")
- .attr("r", function(d) {return r+d.citations*0.1})
+ .attr("r", function(d) {return 1.5*r+d.citations*0.05})
.style("fill", function(d){ return color(d.group)})
.on('click', clickNode);
@@ -184,11 +243,11 @@ function updateNodes(nodes) {
* @param {string} target - target-node
*/
function updateMarker(color, target) {
- var radius = r+target.citations*0.1;
+ var radius=1.5*r+target.citations*0.05
svg.append('defs').append('marker')//arrowhead
.attr('id',color.replace("#", "")+radius)
.attr('viewBox','-0 -5 10 10')
- .attr('refX',radius+10)
+ .attr('refX',radius+9.5)
.attr('refY',0)
.attr('orient','auto')
.attr('markerWidth',10)
@@ -213,6 +272,8 @@ function clickNode(node) {
d3.select(this.parentNode).selectAll(".circle").style("stroke","black")
marklink(node)
textfunc(node)
+ resetbuttonhighlight()
+ highlightbutton("overview")
}
/**
@@ -226,6 +287,19 @@ function clickRect() {
document.getElementById('textbox').innerHTML = "Click node";
}
+function create_author_array(authors){
+ authorarray = authors.split(",")
+ authorarray = authorarray.map(elem =>{return elem.trim();})
+
+ return authorarray
+}
+
+function self_cit(source,target){
+ sourceauthors = create_author_array(source.author)
+ targetauthors = create_author_array(target.author)
+
+ return sourceauthors.some(item=>targetauthors.includes(item))
+}
/**
* sets color of link (line and arrowhead) to black if it is directly connected to node
* and to grey otherwise
@@ -248,6 +322,7 @@ function isLinkForNode(node, link){
return link.source.index == node.index || link.target.index == node.index;
}
+
/**
* returns last name of first author
* @param {string} authors - the comma-separated string of authors
@@ -267,12 +342,39 @@ function firstauthor(authors){
* @param {object} node - data of current node
*/
function textfunc(node){
- document.getElementById('textbox').innerHTML = "Title:" + '</br>' + node.name +
+ textinfo="Title:" + '</br>' + node.name +
'</br>' +'</br>'+"Author:"+ '</br>' +node.author+'</br>'+'</br>'+"Year:"+'</br>'
+node.year+'</br>'+'</br>'+"doi:"+'</br>'+'<a href="'+node.doi+ '">'+node.doi
+'</a>'+'</br>'+'</br>'+"Citations:"+'</br>'+node.citations;
+ textabstract=node.abstract;
+ document.getElementById('textbox').innerHTML = textinfo;
+}
+
+
+function highlightbutton(btn){
+ resetbuttonhighlight();
+ document.getElementById(btn).style.background="#DCDCDC";
+}
+function resetbuttonhighlight(){
+ document.getElementById("overview").style.background='';
+ document.getElementById("abstract").style.background='';
+}
+
+function displayabstract(a){
+ if(textabstract=='' && textinfo==''){
+ document.getElementById('textbox').innerHTML="Click node";
+ }
+ else{
+ if (a==true){
+ document.getElementById('textbox').innerHTML =textabstract;
+ }
+ else{
+ document.getElementById('textbox').innerHTML =textinfo;
+ }
+ }
}
+
/**
* updates the positions of the links and nodes
*/
@@ -347,4 +449,115 @@ function resetZoom() {
function center() {
d3.select('svg')
.call(zoom.translateTo, 0.5 * width, 0.5 * height);
+}
+
+
+function savesvg(){
+ var svgString = getSVGString(d3.select("svg.legendsvg").node());
+ svgString2Image( svgString, 2*width, 2*height, 'png', save ); // passes Blob and filesize String to the callback
+
+ function save( dataBlob, filesize ){
+ saveAs( dataBlob, 'D3 vis exported to PNG.png' ); // FileSaver.js function
+ }
+};
+
+// Below are the functions that handle actual exporting:
+// getSVGString ( svgNode ) and svgString2Image( svgString, width, height, format, callback )
+function getSVGString( svgNode ) {
+ svgNode.setAttribute('xlink', 'http://www.w3.org/1999/xlink');
+ var cssStyleText = getCSSStyles( svgNode );
+ appendCSS( cssStyleText, svgNode );
+
+ var serializer = new XMLSerializer();
+ var svgString = serializer.serializeToString(svgNode);
+ svgString = svgString.replace(/(\w+)?:?xlink=/g, 'xmlns:xlink='); // Fix root xlink without namespace
+ svgString = svgString.replace(/NS\d+:href/g, 'xlink:href'); // Safari NS namespace fix
+
+ return svgString;
+
+ function getCSSStyles( parentElement ) {
+ var selectorTextArr = [];
+
+ // Add Parent element Id and Classes to the list
+ selectorTextArr.push( '#'+parentElement.id );
+ for (var c = 0; c < parentElement.classList.length; c++)
+ if ( !contains('.'+parentElement.classList[c], selectorTextArr) )
+ selectorTextArr.push( '.'+parentElement.classList[c] );
+
+ // Add Children element Ids and Classes to the list
+ var nodes = parentElement.getElementsByTagName("*");
+ for (var i = 0; i < nodes.length; i++) {
+ var id = nodes[i].id;
+ if ( !contains('#'+id, selectorTextArr) )
+ selectorTextArr.push( '#'+id );
+
+ var classes = nodes[i].classList;
+ for (var c = 0; c < classes.length; c++)
+ if ( !contains('.'+classes[c], selectorTextArr) )
+ selectorTextArr.push( '.'+classes[c] );
+ }
+
+ // Extract CSS Rules
+ var extractedCSSText = "";
+ for (var i = 0; i < document.styleSheets.length; i++) {
+ var s = document.styleSheets[i];
+
+ try {
+ if(!s.cssRules) continue;
+ } catch( e ) {
+ if(e.name !== 'SecurityError') throw e; // for Firefox
+ continue;
+ }
+
+ var cssRules = s.cssRules;
+ for (var r = 0; r < cssRules.length; r++) {
+ if ( contains( cssRules[r].selectorText, selectorTextArr ) )
+ extractedCSSText += cssRules[r].cssText;
+ }
+ }
+
+
+ return extractedCSSText;
+
+ function contains(str,arr) {
+ return arr.indexOf( str ) === -1 ? false : true;
+ }
+
+ }
+
+ function appendCSS( cssText, element ) {
+ var styleElement = document.createElement("style");
+ styleElement.setAttribute("type","text/css");
+ styleElement.innerHTML = cssText;
+ var refNode = element.hasChildNodes() ? element.children[0] : null;
+ element.insertBefore( styleElement, refNode );
+ }
+}
+
+
+function svgString2Image( svgString, width, height, format, callback ) {
+ var format = format ? format : 'png';
+
+ var imgsrc = 'data:image/svg+xml;base64,'+ btoa( unescape( encodeURIComponent( svgString ) ) ); // Convert SVG string to data URL
+
+ var canvas = document.createElement("canvas");
+ var context = canvas.getContext("2d");
+
+ canvas.width = width;
+ canvas.height = height;
+
+ var image = new Image();
+ image.onload = function() {
+ context.clearRect ( 0, 0, width, height );
+ context.drawImage(image, 0, 0, width, height);
+
+ canvas.toBlob( function(blob) {
+ var filesize = Math.round( blob.length/1024 ) + ' KB';
+ if ( callback ) callback( blob, filesize );
+ });
+
+
+ };
+
+ image.src = imgsrc;
}
\ No newline at end of file
diff --git a/Output/Graph_mit_Zeitstrahl/index.html b/Output/Graph_mit_Zeitstrahl/index.html
new file mode 100644
index 0000000000000000000000000000000000000000..ac85e8f7d9510a38033a5f0cbe8dcfe438982708
--- /dev/null
+++ b/Output/Graph_mit_Zeitstrahl/index.html
@@ -0,0 +1,107 @@
+<!DOCTYPE html>
+<html lang="en">
+<head>
+ <meta charset="utf-8">
+
+ <style type="text/css">
+ button {
+ width: 100px;
+ height:20px;
+ display: flex;
+ justify-content: center;
+ position: absolute;
+ left: 430px;
+ top: 575px;
+ }
+
+ button.resetGraph {}
+
+ button.resetZoom {
+ margin-left: 110px;
+ }
+
+ button.center {
+ margin-left: 220px;
+ }
+
+ button.save{
+ margin-left: 330px;
+ }
+ button.abstract{
+ width:146px;
+ position:absolute;
+ top: 181px;
+ left: 1114px;
+ border-radius:0;
+ border:1px solid #909090;
+ }
+ button.overview{
+ width:147px;
+ position:absolute;
+ display:inline-block;
+ top: 181px;
+ left: 968px;
+ border-radius:0;
+ border:1px solid #909090;
+ }
+
+ div.legendbox {
+ width:270px;
+ height:170px;
+ padding: 10px;
+ /*border: 1px solid #999;*/
+ position: absolute;
+ top: 10px;
+ left: 968px;
+ display: inline-block;
+ margin: 0;
+ }
+
+ div.textbox{
+ width:270px;
+ min-height:200px;
+ max-height:370px;
+ padding: 10px;
+ border: 1px solid #999;
+ position: absolute;
+ top: 200px;
+ left: 968px;
+ display: inline-block;
+ overflow-y: scroll;
+ margin: 0;
+ }
+ </style>
+</head>
+
+<body>
+ <!-- for testing -->
+ <p id="id"></p> <!--for commenting with document.getElementById("id").innerHTML = "text"; -->
+
+ <!-- graph -->
+ <svg class="graph" width="960" height="560"></svg>
+
+ <!-- legend -->
+ <div class="legendbox"> <svg class="legendsvg"></svg></div>
+
+ <!-- textbox -->
+ <div class="textbox" id = "textbox">Click node</div>
+
+ <!-- reset buttons -->
+ <!-- <button onclick="javascript:location.reload();">Reload</button>-->
+ <button class="resetGraph" onclick="resetGraph()">Reset graph</button>
+ <button class="resetZoom" onclick="resetZoom()">Reset zoom</button>
+ <button class="center" onclick="center()">Center</button>
+ <button class="save" onclick="savesvg()">Save</button>
+ <button id="overview" class="overview" onclick='displayabstract(false),highlightbutton("overview")'>Overview</button>
+ <button id="abstract" class="abstract" onclick='displayabstract(true),highlightbutton("abstract")'>Abstract</button>
+
+
+ <!-- link D3 (version 5) -->
+ <script src="https://d3js.org/d3.v5.min.js"></script>
+ <script src="https://cdnjs.cloudflare.com/ajax/libs/d3-legend/2.13.0/d3-legend.js"></script>
+ <script src="https://cdn.rawgit.com/eligrey/canvas-toBlob.js/f1a01896135ab378aa5c0118eadd81da55e698d8/canvas-toBlob.js"></script>
+ <script src="https://cdn.rawgit.com/eligrey/FileSaver.js/e9d941381475b5df8b7d7691013401e171014e89/FileSaver.min.js"></script>
+ <script type="text/javascript" src="cn_Zeitstrahl.js"></script>
+
+</body>
+</html>
\ No newline at end of file
diff --git a/Output/Graph_mit_Zeitstrahl/json_text.json b/Output/Graph_mit_Zeitstrahl/json_text.json
index 1a080a0c11d3c2234fb21e462e6ca02c03548bc8..2ac1c1733f8ab395f5b9cf4d88e501e3c4cf1c39 100644
--- a/Output/Graph_mit_Zeitstrahl/json_text.json
+++ b/Output/Graph_mit_Zeitstrahl/json_text.json
@@ -2,91 +2,102 @@
"nodes": [
{
"name": "Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis",
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"doi": "https://doi.org/10.1021/acs.jcim.9b00249",
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+ "abstract":"Ehmki ein langer text"
},
{
"name": "Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems ",
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},
{
"name": "Disconnected Maximum Common Substructures under Constraints ",
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+ "abstract":"Schmidt ein langer text"
},
{
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+ "year":"2001",
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+ "citations": 250,
+ "abstract":"Schuffenhauer ein langer text"
},
{
"name": "Comparing Molecular Patterns Using the Example of SMARTS: Theory and Algorithms ",
- "author": "Robert Schmidt, Emanuel S. R. Ehmki, Farina Ohm, Hans-Christian Ehrlich, Andriy Mashychev, Matthias Rarey. ",
+ "author": "Robert Schmidt, Emanuel S. R. Ehmki, Farina Ohm, Hans-Christian Ehrlich, Andriy Mashychev, Matthias Rarey ",
"year":"2021",
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"group": "cited",
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+ "citations": 130,
+ "abstract":"Schmidt ein langer text"
},
{
"name": "Machine learning accelerates quantum mechanics predictions of molecular crystals ",
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"doi": "https://doi.org/10.1016/j.physrep.2021.08.002",
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+ "citations": 170,
+ "abstract":"Han ein langer text"
},
{
"name": "The Growing Importance of Chirality in 3D Chemical Space Exploration and Modern Drug Discovery Approaches for Hit-ID ",
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+ "author": "Ilaria Proietti Silvestri, Robert Schmidt,Nadine Schneider ,Paul J. J. Colbon ",
"year":"2001",
"doi": "https://doi.org/10.1021/acsmedchemlett.1c00251",
"group": "cited",
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+ "citations": 210,
+ "abstract":"Silvestri ein langer text"
},
{
"name": "Target-Based Evaluation of \u201cDrug-Like\u201d Properties and Ligand Efficiencies ",
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"doi": "https://doi.org/10.1021/acs.jmedchem.1c00416",
"group": "cited",
- "citations": 10
+ "citations": 10,
+ "abstract":"Leeson ein langer text"
},
{
"name": "BonMOLi\u00e8re: Small-Sized Libraries of Readily Purchasable Compounds, Optimized to Produce Genuine Hits in Biological Screens across the Protein Space ",
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+ "author": "Neann Mathai, Conrad Stork, Johannes Kirchmair ",
"year":"2003",
"doi": "https://doi.org/10.3390/ijms22157773",
"group": "cited",
- "citations": 80
+ "citations": 80,
+ "abstract":"Mathai ein langer text"
},
{
"name": "Accelerating high-throughput virtual screening through molecular pool-based active learning ",
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+ "author": "David E. Graff, Eugene I. Shakhnovich, Connor W. Coley ",
"year":"2013",
"doi": "https://doi.org/10.1039/D0SC06805E",
"group": "cited",
- "citations": 60
+ "citations": 60,
+ "abstract":"Graff ein langer text"
},
{
"name": "Compound Screening ",
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+ "author": "Shin Numao",
"year":"2009",
"doi": "https://doi.org/10.1016/B978-0-12-820472-6.00078-5",
"group": "citing",
- "citations": 280
+ "citations": 280,
+ "abstract":"Numao ein langer text"
}
],
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