mirror of
https://github.com/3dmol/3Dmol.js.git
synced 2026-06-04 08:39:49 +09:00
David Koes
@@ -14,26 +14,35 @@
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},
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{
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"cell_type": "code",
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"execution_count": 7,
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"execution_count": 1,
|
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"metadata": {},
|
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"outputs": [
|
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{
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"data": {
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"application/3dmoljs_load.v0": "<div id=\"3dmolviewer_16222152588824453\" style=\"position: relative; width: 640px; height: 480px\">\n <p id=\"3dmolwarning_16222152588824453\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension: <br>\n <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n return new Promise((resolve, reject) => {\n var tag = document.createElement('script');\n tag.src = uri;\n tag.async = true;\n tag.onload = () => {\n resolve();\n };\n var firstScriptTag = document.getElementsByTagName('script')[0];\n firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n $3Dmolpromise = loadScriptAsync('https://3dmol.org/build/3Dmol.js');\n}\n\nvar viewer_16222152588824453 = null;\nvar warn = document.getElementById(\"3dmolwarning_16222152588824453\");\nif(warn) {\n warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_16222152588824453 = $3Dmol.createViewer($(\"#3dmolviewer_16222152588824453\"),{backgroundColor:\"white\"});\nviewer_16222152588824453.zoomTo();\n\tviewer_16222152588824453.addModel(\"\\n RDKit 3D\\n\\n 6 6 0 0 0 0 0 0 0 0999 V2000\\n -0.9517 0.7811 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.2847 1.3329 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2365 0.5518 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.9517 -0.7811 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.2847 -1.3329 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2365 -0.5518 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 3 4 2 0\\n 4 5 1 0\\n 5 6 2 0\\n 6 1 1 0\\nM END\\n$$$$\",\"sdf\");\n\tviewer_16222152588824453.setStyle({\"stick\": {}});\n\tviewer_16222152588824453.zoomTo();\nviewer_16222152588824453.render();\n});\n</script>",
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"application/3dmoljs_load.v0": "<div id=\"3dmolviewer_16756882160213058\" style=\"position: relative; width: 640px; height: 480px\">\n <p id=\"3dmolwarning_16756882160213058\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension: <br>\n <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n return new Promise((resolve, reject) => {\n //this is to ignore the existence of requirejs amd\n var savedexports, savedmodule;\n if (typeof exports !== 'undefined') savedexports = exports;\n else exports = {}\n if (typeof module !== 'undefined') savedmodule = module;\n else module = {}\n\n var tag = document.createElement('script');\n tag.src = uri;\n tag.async = true;\n tag.onload = () => {\n exports = savedexports;\n module = savedmodule;\n resolve();\n };\n var firstScriptTag = document.getElementsByTagName('script')[0];\n firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n $3Dmolpromise = loadScriptAsync('https://cdn.jsdelivr.net/npm/3dmol@latest/build/3Dmol-min.min.js');\n}\n\nvar viewer_16756882160213058 = null;\nvar warn = document.getElementById(\"3dmolwarning_16756882160213058\");\nif(warn) {\n warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_16756882160213058 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_16756882160213058\"),{backgroundColor:\"white\"});\nviewer_16756882160213058.zoomTo();\n\tviewer_16756882160213058.addModel(\"\\n RDKit 3D\\n\\n 6 6 0 0 0 0 0 0 0 0999 V2000\\n -0.9517 0.7811 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.2847 1.3329 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2365 0.5518 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.9517 -0.7811 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.2847 -1.3329 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2365 -0.5518 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 3 4 2 0\\n 4 5 1 0\\n 5 6 2 0\\n 6 1 1 0\\nM END\\n$$$$\",\"sdf\");\n\tviewer_16756882160213058.setStyle({\"stick\": {}});\n\tviewer_16756882160213058.zoomTo();\nviewer_16756882160213058.render();\n});\n</script>",
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"text/html": [
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"<div id=\"3dmolviewer_16222152588824453\" style=\"position: relative; width: 640px; height: 480px\">\n",
|
||||
" <p id=\"3dmolwarning_16222152588824453\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension: <br>\n",
|
||||
"<div id=\"3dmolviewer_16756882160213058\" style=\"position: relative; width: 640px; height: 480px\">\n",
|
||||
" <p id=\"3dmolwarning_16756882160213058\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension: <br>\n",
|
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" <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
|
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" </div>\n",
|
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"<script>\n",
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"\n",
|
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"var loadScriptAsync = function(uri){\n",
|
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" return new Promise((resolve, reject) => {\n",
|
||||
" //this is to ignore the existence of requirejs amd\n",
|
||||
" var savedexports, savedmodule;\n",
|
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" if (typeof exports !== 'undefined') savedexports = exports;\n",
|
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" else exports = {}\n",
|
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" if (typeof module !== 'undefined') savedmodule = module;\n",
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" else module = {}\n",
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"\n",
|
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" var tag = document.createElement('script');\n",
|
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" tag.src = uri;\n",
|
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" tag.async = true;\n",
|
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" tag.onload = () => {\n",
|
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" resolve();\n",
|
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" exports = savedexports;\n",
|
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" module = savedmodule;\n",
|
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" resolve();\n",
|
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" };\n",
|
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" var firstScriptTag = document.getElementsByTagName('script')[0];\n",
|
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" firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
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@@ -42,21 +51,21 @@
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"\n",
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"if(typeof $3Dmolpromise === 'undefined') {\n",
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"$3Dmolpromise = null;\n",
|
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" $3Dmolpromise = loadScriptAsync('https://3dmol.org/build/3Dmol.js');\n",
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" $3Dmolpromise = loadScriptAsync('https://cdn.jsdelivr.net/npm/3dmol@latest/build/3Dmol-min.min.js');\n",
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"}\n",
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"\n",
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"var viewer_16222152588824453 = null;\n",
|
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"var warn = document.getElementById(\"3dmolwarning_16222152588824453\");\n",
|
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"var viewer_16756882160213058 = null;\n",
|
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"var warn = document.getElementById(\"3dmolwarning_16756882160213058\");\n",
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"if(warn) {\n",
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" warn.parentNode.removeChild(warn);\n",
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"}\n",
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"$3Dmolpromise.then(function() {\n",
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"viewer_16222152588824453 = $3Dmol.createViewer($(\"#3dmolviewer_16222152588824453\"),{backgroundColor:\"white\"});\n",
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"viewer_16222152588824453.zoomTo();\n",
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"\tviewer_16222152588824453.addModel(\"\\n RDKit 3D\\n\\n 6 6 0 0 0 0 0 0 0 0999 V2000\\n -0.9517 0.7811 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.2847 1.3329 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2365 0.5518 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.9517 -0.7811 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.2847 -1.3329 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2365 -0.5518 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 3 4 2 0\\n 4 5 1 0\\n 5 6 2 0\\n 6 1 1 0\\nM END\\n$$$$\",\"sdf\");\n",
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"\tviewer_16222152588824453.setStyle({\"stick\": {}});\n",
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"\tviewer_16222152588824453.zoomTo();\n",
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"viewer_16222152588824453.render();\n",
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||||
"viewer_16756882160213058 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_16756882160213058\"),{backgroundColor:\"white\"});\n",
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"viewer_16756882160213058.zoomTo();\n",
|
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"\tviewer_16756882160213058.addModel(\"\\n RDKit 3D\\n\\n 6 6 0 0 0 0 0 0 0 0999 V2000\\n -0.9517 0.7811 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.2847 1.3329 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1.2365 0.5518 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 0.9517 -0.7811 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -0.2847 -1.3329 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0\\n -1.2365 -0.5518 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0\\n 1 2 2 0\\n 2 3 1 0\\n 3 4 2 0\\n 4 5 1 0\\n 5 6 2 0\\n 6 1 1 0\\nM END\\n$$$$\",\"sdf\");\n",
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"\tviewer_16756882160213058.setStyle({\"stick\": {}});\n",
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"\tviewer_16756882160213058.zoomTo();\n",
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"viewer_16756882160213058.render();\n",
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"});\n",
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"</script>"
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]
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@@ -95,9 +104,26 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 2,
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"metadata": {},
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"outputs": [],
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"outputs": [
|
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{
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"data": {
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"application/3dmoljs_load.v0": "<script>\n $3Dmolpromise.then(function() { //wrap in promise for non-interactive functionality\n \tviewer_16756882160213058.setStyle({\"stick\": {\"color\": \"blue\"}});\n\n viewer_16756882160213058.render();\n });\n </script>",
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"text/html": [
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"<script>\n",
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" $3Dmolpromise.then(function() { //wrap in promise for non-interactive functionality\n",
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" \tviewer_16756882160213058.setStyle({\"stick\": {\"color\": \"blue\"}});\n",
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"\n",
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" viewer_16756882160213058.render();\n",
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" });\n",
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" </script>"
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]
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},
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"metadata": {},
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"output_type": "display_data"
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}
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],
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"source": [
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"view.setStyle({'stick':{'color':'blue'}})\n",
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"view.update()"
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@@ -105,9 +131,30 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 3,
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"metadata": {},
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"outputs": [],
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"outputs": [
|
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{
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"data": {
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"application/3dmoljs_load.v0": "<script>\n $3Dmolpromise.then(function() { //wrap in promise for non-interactive functionality\n \tviewer_16756882160213058.addModel(\"4\\n* (null), Energy -1000.0000000\\nN 0.000005 0.019779 -0.000003 -0.157114 0.000052 -0.012746\\nH 0.931955 -0.364989 0.000003 1.507100 -0.601158 -0.004108\\nH -0.465975 -0.364992 0.807088 0.283368 0.257996 -0.583024\\nH -0.465979 -0.364991 -0.807088 0.392764 0.342436 0.764260\\n\",\"xyz\",{\"vibrate\": {\"frames\": 10, \"amplitude\": 1}});\n\tviewer_16756882160213058.setStyle({\"model\": 1},{\"stick\": {}});\n\tviewer_16756882160213058.setBackgroundColor(\"0xeeeeee\");\n\tviewer_16756882160213058.animate({\"loop\": \"backAndForth\"});\n\tviewer_16756882160213058.zoomTo();\n\n viewer_16756882160213058.render();\n });\n </script>",
|
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"text/html": [
|
||||
"<script>\n",
|
||||
" $3Dmolpromise.then(function() { //wrap in promise for non-interactive functionality\n",
|
||||
" \tviewer_16756882160213058.addModel(\"4\\n* (null), Energy -1000.0000000\\nN 0.000005 0.019779 -0.000003 -0.157114 0.000052 -0.012746\\nH 0.931955 -0.364989 0.000003 1.507100 -0.601158 -0.004108\\nH -0.465975 -0.364992 0.807088 0.283368 0.257996 -0.583024\\nH -0.465979 -0.364991 -0.807088 0.392764 0.342436 0.764260\\n\",\"xyz\",{\"vibrate\": {\"frames\": 10, \"amplitude\": 1}});\n",
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"\tviewer_16756882160213058.setStyle({\"model\": 1},{\"stick\": {}});\n",
|
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"\tviewer_16756882160213058.setBackgroundColor(\"0xeeeeee\");\n",
|
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"\tviewer_16756882160213058.animate({\"loop\": \"backAndForth\"});\n",
|
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"\tviewer_16756882160213058.zoomTo();\n",
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"\n",
|
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" viewer_16756882160213058.render();\n",
|
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" });\n",
|
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" </script>"
|
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]
|
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},
|
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"metadata": {},
|
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"output_type": "display_data"
|
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}
|
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],
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"source": [
|
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"xyz = '''4\n",
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"* (null), Energy -1000.0000000\n",
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@@ -141,9 +188,9 @@
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],
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"metadata": {
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"kernelspec": {
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"display_name": "Python 2",
|
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"display_name": "Python 3 (ipykernel)",
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"language": "python",
|
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"name": "python2"
|
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"name": "python3"
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},
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"language_info": {
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"codemirror_mode": {
|
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@@ -155,7 +202,7 @@
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
|
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"version": "3.8.10"
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"version": "3.10.6"
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}
|
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},
|
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"nbformat": 4,
|
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|
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Reference in New Issue
Block a user