REOS

class REOS(active_rules=None)[source]

REOS - Rapid Elimination Of Swill

Walters, Ajay, Murcko, “Recognizing molecules with druglike properties”

Curr. Opin. Chem. Bio., 3 (1999), 384-387

Initialize the REOS class.

Parameters:: active_rules (Optional[List[str]]) – List of active rules. If None, the default rule ‘Glaxo’ is used.
Default active_rules:: None

set_output_smarts(output_smarts)[source]: Determine whether SMARTS are returned :type output_smarts: :param output_smarts: True or False :return: None

parse_smarts()[source]

Parse the SMARTS strings in the rules file to molecule objects and check for validity

read_rules(rules_file, active_rules=None)[source]

Read a rules file

Parameters:

rules_file – name of the rules file
active_rules – list of active rule sets, all rule sets are used if this is None

Returns:

None

set_active_rule_sets(active_rules=None)[source]

Set the active rule set(s)

set_min_priority(min_priority)[source]

Set the minimum priority for rules to be included in the active rule set.

Parameters:: min_priority (int) – The minimum priority for rules to be included.
Return type:: None
Returns:: None

get_available_rule_sets()[source]

Get the available rule sets in rule_df

get_active_rule_sets()[source]

Get the active rule sets in active_rule_df

drop_rule(description)[source]

Drops a rule from the active rule set based on its description.

get_rule_file_location()[source]

Get the path to the rules file as a Path

process_mol(mol)[source]

Match a molecule against the active rule set

process_smiles(smiles)[source]

Convert SMILES to an RDKit molecule and call process_mol

pandas_smiles(smiles_list)[source]

Process a list of SMILES strings

pandas_mols(mol_list)[source]

Process a list of RDKit molecules