Spaces:
Runtime error
Runtime error
igashov
commited on
Commit
·
a05c989
1
Parent(s):
05e91b8
vis
Browse files
app.py
CHANGED
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@@ -85,7 +85,7 @@ def show_input(input_file):
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except Exception as e:
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return f'Could not read the molecule: {e}'
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html = output.
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return output.IFRAME_TEMPLATE.format(html=html)
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@@ -148,8 +148,14 @@ def generate(input_file):
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print('Converted to SDF')
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break
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return [
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output.IFRAME_TEMPLATE.format(html=html),
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[inp_sdf, inp_xyz, out_sdf, out_xyz],
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except Exception as e:
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return f'Could not read the molecule: {e}'
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html = output.INITIAL_RENDERING_TEMPLATE.format(molecule=molecule, fmt=extension)
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return output.IFRAME_TEMPLATE.format(html=html)
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print('Converted to SDF')
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break
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input_fragments_content = read_molecule_content(inp_sdf)
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generated_molecule_content = read_molecule_content(out_sdf)
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html = output.SAMPLES_RENDERING_TEMPLATE.format(
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fragments=input_fragments_content,
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fragments_fmt='sdf',
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molecule=generated_molecule_content,
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molecule_fmt='sdf',
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)
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return [
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output.IFRAME_TEMPLATE.format(html=html),
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[inp_sdf, inp_xyz, out_sdf, out_xyz],
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output.py
CHANGED
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@@ -1,4 +1,4 @@
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-
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<html>
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<head>
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<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
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@@ -33,6 +33,55 @@ HTML_TEMPLATE = """<!DOCTYPE html>
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"""
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INVALID_FORMAT_MSG = """
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<!DOCTYPE html>
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<html>
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@@ -58,7 +107,7 @@ INVALID_FORMAT_MSG = """
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</html>
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"""
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-
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<html>
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<head>
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<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
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INITIAL_RENDERING_TEMPLATE = """<!DOCTYPE html>
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<html>
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<head>
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<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
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"""
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SAMPLES_RENDERING_TEMPLATE = """<!DOCTYPE html>
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<html>
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<head>
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<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
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<style>
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.mol-container {{
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width: 600px;
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height: 600px;
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position: relative;
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}}
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.mol-container select{{
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background-image:None;
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}}
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</style>
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<script src="https://3Dmol.csb.pitt.edu/build/3Dmol-min.js"></script>
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</head>
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<body>
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<button id="fragments">Input Fragments</button>
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<button id="molecule">Output Molecule</button>
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<div id="container" class="mol-container"></div>
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<script>
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$(document).ready(function() {{
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let element = $("#container");
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let config = {{ backgroundColor: "white" }};
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let viewer = $3Dmol.createViewer( element, config );
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viewer.addModel(`{fragments}`, "{fragments_fmt}")
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viewer.getModel().setStyle({{ stick: {{ colorscheme:"greenCarbon" }} }})
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viewer.addModel(`{molecule}`, "{molecule_fmt}")
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viewer.getModel().setStyle({{ stick: {{ colorscheme:"greenCarbon" }} }})
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viewer.zoomTo();
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viewer.render();
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}});
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$("#fragments").click(function() {{
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viewer.getModel(0).show();
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viewer.getModel(1).hide();
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viewer.render();
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}});
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$("#molecule").click(function() {{
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viewer.getModel(1).show();
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viewer.getModel(0).hide();
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viewer.render();
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}});
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</script>
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</body>
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</html>
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"""
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INVALID_FORMAT_MSG = """
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<!DOCTYPE html>
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<html>
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</html>
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"""
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INITIAL_RENDERING_TEMPLATE = """<!DOCTYPE html>
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<html>
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<head>
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<meta http-equiv="content-type" content="text/html; charset=UTF-8" />
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