Module pipeutils

Counts the nunber of compounds in the supplied files. Compounds are identified by the 'unique_field' property, and all structures that share the same 'unique_field' value are considered variants of the compound. Raises a RuntimeError if there is a problem reading a ligand file or if the 'unique_field' property is missing. Returns a tuple of the total number of structures (i.e., variants) and the total number of compounds.

Returns the value of the specified property for the specified st (converted to string). If the property does not exist, attempts to read the same property of different type (string/int/float).

If neither is avaible, re-raises the missing property exception.

Return a StructureReader object for reading the file; based on the file type.

Parameters:

• astext (bool) - Returns a MaestroTextReader instance if specified file is a Maestro file and astext is True.
• sd_for_unknown - Whether to open files with unknown extensions as SD.
• support_smi (bool) - Whether to support SMILES and SMILESCSV formats.
• ignore_errors (bool) - If True, unreadable structures will be skipped instead of raising an exception. Currently only used by the SD reader.
• sd_for_unkown (bool)

__doc__

Value:

""" Shared functions for Pipeline stages. Copyright Schrodinger, LLC. All rights reserved. """