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Fixing compatibility with python3 #13

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Fixing compatibility with python3 #13

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13 changes: 10 additions & 3 deletions drugui/druggability.py
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Original file line number Diff line number Diff line change
Expand Up @@ -400,7 +400,7 @@ def pickler(filename, obj=None, **kwargs):
obj.workdir = fileloc

obj.set_logger(**kwargs)
if obj.__dict__.has_key('name'):
if 'name' in obj.__dict__:
obj.logger.info('{0:s} has been reloaded.'.format(obj.name))
else:
print('{0:s} has been unpickled.'.format(filename))
Expand Down Expand Up @@ -1827,7 +1827,10 @@ def identify_hotspots(self, **kwargs):
raise ProbeError('No hotspots found with binding free energy '
'below {0:.f} kcal/mol (~{0:.0f} folds '
'enrichment)'.format(delta_g, enrichment))
spots = zip(-probes.grid.array[which], which[0], which[1], which[2])
if sys.version_info[0] == 3:
spots = zip(-probes.grid.array[tuple(which)], which[0], which[1], which[2])
else:
spots = zip(-probes.grid.array[which], which[0], which[1], which[2])
spots = sorted(spots)
spots = np.array(spots)
radii = np.array([probe.radius for probe in self._probes])
Expand Down Expand Up @@ -2308,7 +2311,11 @@ def evaluate_ligand(self, filename, **kwargs):
ilists[2].append(index[2]-k)
ilists[2].append(index[2]+k)

spots = zip(-self._all.grid.array[ilists], ilists[0], ilists[1], ilists[2])
if sys.version_info[0] == 3:
spots = zip(-self._all.grid.array[tuple(ilists)], ilists[0], ilists[1], ilists[2])
else:
spots = zip(-self._all.grid.array[ilists], ilists[0], ilists[1], ilists[2])

spots = sorted(spots)
spots = np.array(spots)
spots = spots[spots[:, 0] < -population, :]
Expand Down