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import re
try:
from urllib.request import urlopen
except ImportError:
from urllib import urlopen
import dialogs
import oasa_bridge
molfile_link = re.compile('(<a href=")(.*)(">2d Mol file</a>)')
cas_re = re.compile('(<strong>CAS Registry Number:</strong>)(.*)(</li>)')
#link_re = re.compile('(<a href=")(/cgi/cbook.cgi?ID=.*">)(.*)(</a>)')
def get_mol_from_web_molfile(name):
dialog = dialogs.progress_dialog(App, title=_("Fetching progress"))
url = "http://webbook.nist.gov/cgi/cbook.cgi?Name=%s&Units=SI" % ("+".join(name.split()))
dialog.update(0, top_text = _("Connecting to WebBook..."), bottom_text=url)
try:
stream = urlopen(url)
except IOError:
dialog.close()
return None
dialog.update(0.4, top_text = _("Searching for the compound..."), bottom_text=url)
cas = ''
for line in stream.readlines():
line = line.decode('utf-8')
casm = cas_re.search(line)
if casm:
cas = casm.group(2)
m = molfile_link.search(line)
if m:
s = m.group(2)
dialog.update(0.8, top_text = _("Reading the molfile..."), bottom_text=s)
molfile = urlopen("http://webbook.nist.gov" + s)
stream.close()
ret = molfile.read().decode('utf-8')
molfile.close()
dialog.close()
return ret, cas
dialog.close()
return None
## ask for the name to fetch
import Pmw
dial = Pmw.PromptDialog(App.paper,
title=_('Name'),
label_text=_('Give the name of a molecule to fetch:'),
entryfield_labelpos = 'n',
buttons=(_('OK'),_('Cancel')))
res = dial.activate()
if res == _('OK'):
name = dial.get()
# fetch the molfile
try:
from io import StringIO
except ImportError:
from StringIO import StringIO
molcas = get_mol_from_web_molfile(name)
if molcas:
mol, cas = molcas
mol = StringIO(mol)
molec = oasa_bridge.read_molfile(mol, App.paper)[0]
mol.close()
App.paper.stack.append(molec)
molec.draw()
if cas:
t = App.paper.new_text(280, 300, text="CAS: " + cas.strip())
t.draw()
App.paper.add_bindings()
App.paper.start_new_undo_record()
else:
App.update_status(_("Sorry, molecule with name %s was not found") % name)
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