search

epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
312 stars 105 forks source link

ignore-noncritical-query-features does not work with iterateSDFile #60

Closed jstaker7 closed 8 years ago

jstaker7 commented 8 years ago

indigo.setOption("ignore-noncritical-query-features", True) does not work when using indigo.iterateSDFile. I still get the 'molfile loader: only a query can have stereo care box' error.

jstaker7 commented 8 years ago

Hmm... I just recompiled using today's repository (9/2) and still received the error:

indigo.IndigoException: molfile loader: only a query can have stereo care box

My workflow is as follows:

indigo = Indigo()
indigo.setOption("ignore-noncritical-query-features", True)
for structure in indigo.iterateSDFile('test.sdf'):
    structure.layout()

Traceback: structure.layout() File "/Users/staker/Projects/external/Indigo/dist/indigo-python-1.2.4dev.r102-mac/indigo.py", line 995, in layout return self.dispatcher._checkResult(Indigo._lib.indigoLayout(self.id)) File "/Users/staker/Projects/external/Indigo/dist/indigo-python-1.2.4dev.r102-mac/indigo.py", line 2059, in _checkResult raise IndigoException(Indigo._lib.indigoGetLastError()) indigo.IndigoException: molfile loader: only a query can have stereo care box