diff --git a/retropath2_wrapper/RetroPath2.py b/retropath2_wrapper/RetroPath2.py index 21f4e2b..16d70ad 100644 --- a/retropath2_wrapper/RetroPath2.py +++ b/retropath2_wrapper/RetroPath2.py @@ -381,7 +381,7 @@ def format_files_for_knime( return files def sniff_rules(path: str, logger: Logger = getLogger(__name__)) -> str: - hydrogen_implicit_patterns = ["[H", "!H", ",H", ";H", "&H"] + hydrogen_explicit_patterns = ["[#1"] n = 10 lines = [] # --- Gzip compressed single file --- @@ -427,9 +427,9 @@ def sniff_rules(path: str, logger: Logger = getLogger(__name__)) -> str: lines.append(line.rstrip()) for line in lines: - for pattern in hydrogen_implicit_patterns: + for pattern in hydrogen_explicit_patterns: if pattern in line: - logger.info("Detect implicit hydrogens in reaction rules") - return "implicit" - logger.info("Detect explicit hydrogen in reaction rules") - return "explicit" \ No newline at end of file + logger.info("Detect explicit hydrogens in reaction rules") + return "explicit" + logger.info("Detect implicit hydrogen in reaction rules") + return "implicit" \ No newline at end of file