Spaces:
Sleeping
Sleeping
igashov
commited on
Commit
•
a05c989
1
Parent(s):
05e91b8
vis
Browse files
app.py
CHANGED
|
@@ -85,7 +85,7 @@ def show_input(input_file):
|
|
| 85 |
except Exception as e:
|
| 86 |
return f'Could not read the molecule: {e}'
|
| 87 |
|
| 88 |
-
html = output.
|
| 89 |
return output.IFRAME_TEMPLATE.format(html=html)
|
| 90 |
|
| 91 |
|
|
@@ -148,8 +148,14 @@ def generate(input_file):
|
|
| 148 |
print('Converted to SDF')
|
| 149 |
break
|
| 150 |
|
| 151 |
-
|
| 152 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 153 |
return [
|
| 154 |
output.IFRAME_TEMPLATE.format(html=html),
|
| 155 |
[inp_sdf, inp_xyz, out_sdf, out_xyz],
|
|
|
|
| 85 |
except Exception as e:
|
| 86 |
return f'Could not read the molecule: {e}'
|
| 87 |
|
| 88 |
+
html = output.INITIAL_RENDERING_TEMPLATE.format(molecule=molecule, fmt=extension)
|
| 89 |
return output.IFRAME_TEMPLATE.format(html=html)
|
| 90 |
|
| 91 |
|
|
|
|
| 148 |
print('Converted to SDF')
|
| 149 |
break
|
| 150 |
|
| 151 |
+
input_fragments_content = read_molecule_content(inp_sdf)
|
| 152 |
+
generated_molecule_content = read_molecule_content(out_sdf)
|
| 153 |
+
html = output.SAMPLES_RENDERING_TEMPLATE.format(
|
| 154 |
+
fragments=input_fragments_content,
|
| 155 |
+
fragments_fmt='sdf',
|
| 156 |
+
molecule=generated_molecule_content,
|
| 157 |
+
molecule_fmt='sdf',
|
| 158 |
+
)
|
| 159 |
return [
|
| 160 |
output.IFRAME_TEMPLATE.format(html=html),
|
| 161 |
[inp_sdf, inp_xyz, out_sdf, out_xyz],
|
output.py
CHANGED
|
@@ -1,4 +1,4 @@
|
|
| 1 |
-
|
| 2 |
<html>
|
| 3 |
<head>
|
| 4 |
<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
|
|
@@ -33,6 +33,55 @@ HTML_TEMPLATE = """<!DOCTYPE html>
|
|
| 33 |
"""
|
| 34 |
|
| 35 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 36 |
INVALID_FORMAT_MSG = """
|
| 37 |
<!DOCTYPE html>
|
| 38 |
<html>
|
|
@@ -58,7 +107,7 @@ INVALID_FORMAT_MSG = """
|
|
| 58 |
</html>
|
| 59 |
"""
|
| 60 |
|
| 61 |
-
|
| 62 |
<html>
|
| 63 |
<head>
|
| 64 |
<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
|
|
|
|
| 1 |
+
INITIAL_RENDERING_TEMPLATE = """<!DOCTYPE html>
|
| 2 |
<html>
|
| 3 |
<head>
|
| 4 |
<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
|
|
|
|
| 33 |
"""
|
| 34 |
|
| 35 |
|
| 36 |
+
SAMPLES_RENDERING_TEMPLATE = """<!DOCTYPE html>
|
| 37 |
+
<html>
|
| 38 |
+
<head>
|
| 39 |
+
<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
|
| 40 |
+
<style>
|
| 41 |
+
.mol-container {{
|
| 42 |
+
width: 600px;
|
| 43 |
+
height: 600px;
|
| 44 |
+
position: relative;
|
| 45 |
+
}}
|
| 46 |
+
.mol-container select{{
|
| 47 |
+
background-image:None;
|
| 48 |
+
}}
|
| 49 |
+
</style>
|
| 50 |
+
<script src="https://3Dmol.csb.pitt.edu/build/3Dmol-min.js"></script>
|
| 51 |
+
</head>
|
| 52 |
+
|
| 53 |
+
<body>
|
| 54 |
+
<button id="fragments">Input Fragments</button>
|
| 55 |
+
<button id="molecule">Output Molecule</button>
|
| 56 |
+
<div id="container" class="mol-container"></div>
|
| 57 |
+
<script>
|
| 58 |
+
$(document).ready(function() {{
|
| 59 |
+
let element = $("#container");
|
| 60 |
+
let config = {{ backgroundColor: "white" }};
|
| 61 |
+
let viewer = $3Dmol.createViewer( element, config );
|
| 62 |
+
viewer.addModel(`{fragments}`, "{fragments_fmt}")
|
| 63 |
+
viewer.getModel().setStyle({{ stick: {{ colorscheme:"greenCarbon" }} }})
|
| 64 |
+
viewer.addModel(`{molecule}`, "{molecule_fmt}")
|
| 65 |
+
viewer.getModel().setStyle({{ stick: {{ colorscheme:"greenCarbon" }} }})
|
| 66 |
+
viewer.zoomTo();
|
| 67 |
+
viewer.render();
|
| 68 |
+
}});
|
| 69 |
+
$("#fragments").click(function() {{
|
| 70 |
+
viewer.getModel(0).show();
|
| 71 |
+
viewer.getModel(1).hide();
|
| 72 |
+
viewer.render();
|
| 73 |
+
}});
|
| 74 |
+
$("#molecule").click(function() {{
|
| 75 |
+
viewer.getModel(1).show();
|
| 76 |
+
viewer.getModel(0).hide();
|
| 77 |
+
viewer.render();
|
| 78 |
+
}});
|
| 79 |
+
</script>
|
| 80 |
+
</body>
|
| 81 |
+
</html>
|
| 82 |
+
"""
|
| 83 |
+
|
| 84 |
+
|
| 85 |
INVALID_FORMAT_MSG = """
|
| 86 |
<!DOCTYPE html>
|
| 87 |
<html>
|
|
|
|
| 107 |
</html>
|
| 108 |
"""
|
| 109 |
|
| 110 |
+
INITIAL_RENDERING_TEMPLATE = """<!DOCTYPE html>
|
| 111 |
<html>
|
| 112 |
<head>
|
| 113 |
<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
|