Open johnmay opened 3 days ago
Summary AAM timeout seems to hang on moderate size smiles even with a small timeout.
Steps to Reproduce
String smi = "N[C@@H](CCC(=O)NCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCC(NCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCNC(=O)CCCCCCCCCCCCCCC)=O)C(=O)NCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCC(NCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCNC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)=O.O=C1CCC(=O)N1OC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.C(N(CC)CC)C>C(Cl)Cl>N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(NCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCNC(=O)CCCCCCCCCCCCCCC)=O)C(=O)NCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCC(NCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCNC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)=O"; Indigo indigo = new Indigo(); indigo.setOption("aam-timeout", 5); // 5 ms IndigoObject reaction = indigo.loadReaction(smi); long t0 = System.nanoTime(); ReactionMapper.mapReaction(reaction); long t1 = System.nanoTime(); System.err.println(TimeUnit.NANOSECONDS.toMillis(t1-t0)); System.err.println(reaction.smiles());
Expected behavior The atom map should fail fast
Actual behavior The automap hangs. In general most polyethylene glycols seem problematic
Environment details:
Attachments If applicable, add attachment files to reproduce the issue.
Additional context Add any other context about the problem here.
Summary AAM timeout seems to hang on moderate size smiles even with a small timeout.
Steps to Reproduce
Expected behavior The atom map should fail fast
Actual behavior The automap hangs. In general most polyethylene glycols seem problematic
Environment details:
Attachments If applicable, add attachment files to reproduce the issue.
Additional context Add any other context about the problem here.