rep = '{}: {}'.format(name, len(self.reps.replist))
else:
rep = '{}: {}'.format(name, field)
return rep
rep = 'SmallMol with {} atoms and {} conformers'.format(self.numAtoms, self.numFrames)
for p in sorted(self._atom_fields):
if p.startswith('_'):
continue
rep += '\n'
rep += 'Atom field - {}'.format(p)
for j in sorted(self.__dict__.keys() - list(SmallMol._atom_fields)):
if j[0] == '_':
continue
rep += '\n'
rep += formatstr(j, self.__dict__[j])
return rep
if __name__ == '__main__':
import doctest
import os
from moleculekit.home import home
from moleculekit.smallmol.smallmollib import SmallMolLib
lib = SmallMolLib(os.path.join(home(dataDir='test-smallmol'), 'fda_drugs_light.sdf'))
sm = SmallMol(os.path.join(home(dataDir='test-smallmol'), 'benzamidine.mol2'))
doctest.testmod(extraglobs={'lib': lib.copy(), 'sm': sm.copy()})
rep = f"{name}: {len(self.reps.replist)}"
else:
rep = f"{name}: {field}"
return rep
rep = f"SmallMol with {self.numAtoms} atoms and {self.numFrames} conformers"
for p in sorted(self._atom_fields):
if p.startswith("_"):
continue
rep += "\n"
rep += f"Atom field - {p}"
for j in sorted(self.__dict__.keys() - list(SmallMol._atom_fields)):
if j[0] == "_":
continue
rep += "\n"
rep += formatstr(j, self.__dict__[j])
return rep
if __name__ == "__main__":
import doctest
from moleculekit.home import home
from moleculekit.smallmol.smallmollib import SmallMolLib
lib = SmallMolLib(
os.path.join(home(dataDir="test-smallmol"), "fda_drugs_light.sdf"))
sm = SmallMol(
os.path.join(home(dataDir="test-smallmol"), "benzamidine.mol2"))
doctest.testmod(extraglobs={"lib": lib.copy(), "sm": sm.copy()})
