Source code for promod3

# load compounds library
# That way we do not need to call our scripts with the OST starter and are more
# flexible.
import os
import ost
from ost import conop
from ost import io

[docs]def SetCompoundsChemlib(path_to_chemlib="/import/bc2/apps/OpenStructure/1.4.0-goolf-1.4.10_20150306/share/openstructure/compounds.chemlib"): """SetCompoundsChemlib(path_to_chemlib) Load a compounds library. Does not return anything, the library is just enabled globally. :param path_to_chemlib: Points to the file to be loaded. :type path_to_chemlib: :class:`str` """ compound_lib_path = path_to_chemlib compound_lib = conop.CompoundLib.Load(compound_lib_path) conop.SetDefaultLib(compound_lib) io.profiles['DEFAULT'].processor = conop.RuleBasedProcessor(compound_lib) # check if we already have an OST PrefixPath
try: ost.GetSharedDataPath() except RuntimeError, rt_err: ost.SetPrefixPath("/import/bc2/apps/OpenStructure/1.4.0-goolf-1.4.10_20150306") except: raise # check if we do have a compounds library if not conop.GetDefaultLib(): SetCompoundsChemlib() __all__ = ('SetCompoundsChemlib',) # LocalWords: OST os ost conop io SetCompoundsChemlib CHEMLIB param chemlib # LocalWords: str SetDefaultLib RuleBasedProcessor PrefixPath RuntimeError # LocalWords: GetSharedDataPath SetPrefixPath GetDefaultLib