From c00c103c62917af0be13eac3f9ab7806cbdf375b Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Herv=C3=A9=20=20MENAGER?= <herve.menager@pasteur.fr>
Date: Wed, 5 Sep 2018 10:13:49 +0200
Subject: [PATCH] autoload current SMILES in MarvinJS
for #83
Former-commit-id: 64b18caaaf2a94e65fe2ab8fcaadcdf650f6da16
---
ippisite/ippidb/templates/compound_list.html | 2 +-
ippisite/ippidb/templates/marvinjs_modal.html | 18 ++++++++++++++++--
ippisite/ippidb/urls.py | 1 +
ippisite/ippidb/views.py | 8 +++++++-
4 files changed, 25 insertions(+), 4 deletions(-)
diff --git a/ippisite/ippidb/templates/compound_list.html b/ippisite/ippidb/templates/compound_list.html
index f48c732f..53d39762 100644
--- a/ippisite/ippidb/templates/compound_list.html
+++ b/ippisite/ippidb/templates/compound_list.html
@@ -174,6 +174,6 @@
{% include "slider_modal.html" with label="AlogP" param_name="a_log_p" param_min=a_log_p_min param_max=a_log_p_max param_value=a_log_p step='1' param_label='Select a cutoff value for the AlogP of the compounds to be selected'%}
{% include "slider_modal.html" with label="H donors" param_name="nb_donor_h" param_min=nb_donor_h_min param_max=nb_donor_h_max param_value=nb_donor_h step='1' param_label='Select a cutoff value for the number of H donors in the compounds to be selected'%}
{% include "slider_modal.html" with label="Publications" param_name="pubs" param_min=pubs_min param_max=pubs_max param_value=pubs step='1' param_label='Select a cutoff value for the number of publications mentioning the compounds to be selected'%}
- {% include "marvinjs_modal.html" %}
+ {% include "marvinjs_modal.html" with smiles=similar_to %}
{% endblock %}
diff --git a/ippisite/ippidb/templates/marvinjs_modal.html b/ippisite/ippidb/templates/marvinjs_modal.html
index 157a83a1..2fb16235 100644
--- a/ippisite/ippidb/templates/marvinjs_modal.html
+++ b/ippisite/ippidb/templates/marvinjs_modal.html
@@ -9,7 +9,7 @@
</div>
<div class="modal-body">
Sketch or upload (in .mol format and in 2D only) the query structure here
- <iframe id="marviniframe" src="/static/marvin-ippidbeditor.html" style="overflow: hidden; min-width: 700px; min-height: 500px; border: 1px solid darkgray;" />
+ <iframe id="marviniframe" src="/static/marvin-ippidbeditor.html" data-smiles="{{ smiles }}" style="overflow: hidden; min-width: 700px; min-height: 500px; border: 1px solid darkgray;" />
</iframe>
</div>
<div class="modal-footer">
@@ -21,10 +21,24 @@
var marvinSketcherInstance;
MarvinJSUtil.getEditor("marviniframe").then(function(sketcherInstance) {
marvinSketcherInstance = sketcherInstance;
+ $('#modal-marvin').on('shown.bs.modal', function (e) {
+ var smilesToLoad = $('#marviniframe').attr('data-smiles');
+ if(smilesToLoad!=''){
+ $.ajax({
+ url: '/utils/smi2mol',
+ data: {'smiString':smilesToLoad},
+ success: function(data){
+ var molString = data.mol;
+ marvinSketcherInstance.importStructure("mol", molString).catch(function(error, toto) {
+ console.log("error importing MOL file into MarvinJS:", error);
+ });
+ }
+ });
+ }
+ });
$('#marvinApplyButton').click(function(){
$('#modal-marvin').modal('hide');
marvinSketcherInstance.exportStructure("mol").then(function(source) {
- //alert(source);
$.ajax({
url: '/utils/mol2smi',
data: {'molString':source},
diff --git a/ippisite/ippidb/urls.py b/ippisite/ippidb/urls.py
index b0cbe0f1..1b9bda0c 100644
--- a/ippisite/ippidb/urls.py
+++ b/ippisite/ippidb/urls.py
@@ -22,6 +22,7 @@ urlpatterns = [
url(r'^admin-session/add/$', ippidb_wizard, name='ippidb'),
url(r'^admin-session/update/$', views.update, name='update'),
url(r'^utils/mol2smi$', views.convert_mol2smi, name='mol2smi'),
+ url(r'^utils/smi2mol$', views.convert_smi2mol, name='smi2mol'),
]
from django.conf import settings
diff --git a/ippisite/ippidb/views.py b/ippisite/ippidb/views.py
index 9f85b1ea..02e5b8b6 100644
--- a/ippisite/ippidb/views.py
+++ b/ippisite/ippidb/views.py
@@ -14,7 +14,7 @@ from formtools.wizard.views import SessionWizardView, NamedUrlSessionWizardView
import ippidb
from .forms import *
-from .utils import mol2smi
+from .utils import mol2smi, smi2mol
from .models import Protein, Bibliography, ProteinDomainComplex, ProteinDomainBoundComplex, RefCompoundBiblio, TestActivityDescription, Compound, Ppi, Disease, Taxonomy, LeLleBiplotData, PcaBiplotData, PpiFamily, CompoundTanimoto, create_tanimoto
from .ws import get_pdb_uniprot_mapping
@@ -358,3 +358,9 @@ def convert_mol2smi(request):
smiles_string = mol2smi(mol_string)
resp = {'smiles': smiles_string}
return JsonResponse(resp)
+
+def convert_smi2mol(request):
+ smi_string = request.GET.get('smiString')
+ mol_string = smi2mol(smi_string)
+ resp = {'mol': mol_string}
+ return JsonResponse(resp)
--
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