From 6089687a71ed17599a88066f853084ac9d65dc98 Mon Sep 17 00:00:00 2001
From: Roman Porozhnetov <roman_porozhnetov@epam.com>
Date: Mon, 9 Oct 2023 01:31:46 +0200
Subject: [PATCH] bingo fixes

---
 bingo/tests/data/molecules/cml/std.json             | 2 +-
 bingo/tests/data/molecules/compactmolecule/std.json | 2 +-
 bingo/tests/data/reactions/compactreaction/std.json | 2 +-
 bingo/tests/test_rsmiles/test_rsmiles.py            | 6 +++++-
 4 files changed, 8 insertions(+), 4 deletions(-)

diff --git a/bingo/tests/data/molecules/cml/std.json b/bingo/tests/data/molecules/cml/std.json
index 023a75fd81..082ab2079a 100644
--- a/bingo/tests/data/molecules/cml/std.json
+++ b/bingo/tests/data/molecules/cml/std.json
@@ -3722,7 +3722,7 @@
     {
         "query_id": 745,
         "query_type": "cml",
-        "expected": "<?xml version=\"1.0\" encoding=\"UTF-8\"?>\n<cml>\n    <molecule title=\"MOL_745\">\n        <atomArray>\n            <atom id=\"a0\" elementType=\"C\" x2=\"-2.6269\" y2=\"1.78\"/>\n            <atom id=\"a1\" elementType=\"O\" x2=\"-4.0603\" y2=\"2.5956\"/>\n            <atom id=\"a2\" elementType=\"C\" x2=\"-2.4409\" y2=\"0.5646\">\n                <atomParity atomRefs4=\"a0 a3 a4 a5\">1</atomParity>\n            </atom>\n            <atom id=\"a3\" elementType=\"N\" x2=\"-1.4093\" y2=\"-0.7759\">\n                <atomParity atomRefs4=\"a2 a6 a7 a3\">1</atomParity>\n            </atom>\n            <atom id=\"a4\" elementType=\"C\" x2=\"-3.4707\" y2=\"-0.151\"/>\n            <atom id=\"a5\" elementType=\"C\" x2=\"-1.4397\" y2=\"1.3128\"/>\n            <atom id=\"a6\" elementType=\"C\" x2=\"0.0892\" y2=\"-0.25\"/>\n            <atom id=\"a7\" elementType=\"C\" x2=\"-2.2525\" y2=\"-2.1233\"/>\n            <atom id=\"a8\" elementType=\"O\" x2=\"-3.9708\" y2=\"-1.4344\"/>\n            <atom id=\"a9\" elementType=\"O\" x2=\"-0.0083\" y2=\"1.2801\"/>\n            <atom id=\"a10\" elementType=\"C\" x2=\"1.0744\" y2=\"-1.1242\"/>\n            <atom id=\"a11\" elementType=\"C\" x2=\"-1.8437\" y2=\"-3.47\"/>\n            <atom id=\"a12\" elementType=\"C\" x2=\"0.8941\" y2=\"-2.3064\"/>\n            <atom id=\"a13\" elementType=\"C\" x2=\"2.4429\" y2=\"-1.0674\"/>\n            <atom id=\"a14\" elementType=\"C\" x2=\"-0.5998\" y2=\"-3.6562\"/>\n            <atom id=\"a15\" elementType=\"C\" x2=\"-2.2196\" y2=\"-4.4073\"/>\n            <atom id=\"a16\" elementType=\"C\" x2=\"1.7365\" y2=\"-3.0161\"/>\n            <atom id=\"a17\" elementType=\"C\" x2=\"3.285\" y2=\"-1.7771\"/>\n            <atom id=\"a18\" elementType=\"C\" x2=\"-0.1058\" y2=\"-4.8444\"/>\n            <atom id=\"a19\" elementType=\"C\" x2=\"-1.8696\" y2=\"-5.5655\"/>\n            <atom id=\"a20\" elementType=\"C\" x2=\"3.1259\" y2=\"-2.8403\"/>\n            <atom id=\"a21\" elementType=\"C\" x2=\"-0.6612\" y2=\"-5.874\"/>\n            <atom id=\"a22\" elementType=\"C\" x2=\"8.3023\" y2=\"1.8425\"/>\n            <atom id=\"a23\" elementType=\"O\" x2=\"6.8689\" y2=\"2.6581\"/>\n            <atom id=\"a24\" elementType=\"C\" x2=\"8.4883\" y2=\"0.6271\">\n                <atomParity atomRefs4=\"a22 a25 a26 a27\">1</atomParity>\n            </atom>\n            <atom id=\"a25\" elementType=\"N\" x2=\"9.5199\" y2=\"-0.7134\"/>\n            <atom id=\"a26\" elementType=\"C\" x2=\"7.4585\" y2=\"-0.0885\"/>\n            <atom id=\"a27\" elementType=\"C\" x2=\"9.4894\" y2=\"1.3753\"/>\n            <atom id=\"a28\" elementType=\"C\" x2=\"11.0184\" y2=\"-0.1875\">\n                <atomParity atomRefs4=\"a25 a31 a32 a28\">1</atomParity>\n            </atom>\n            <atom id=\"a29\" elementType=\"C\" x2=\"8.6767\" y2=\"-2.0608\">\n                <atomParity atomRefs4=\"a25 a33 a30 a29\">1</atomParity>\n            </atom>\n            <atom id=\"a30\" elementType=\"O\" x2=\"6.9583\" y2=\"-1.3719\"/>\n            <atom id=\"a31\" elementType=\"O\" x2=\"10.9209\" y2=\"1.3426\"/>\n            <atom id=\"a32\" elementType=\"C\" x2=\"12.0035\" y2=\"-1.0617\"/>\n            <atom id=\"a33\" elementType=\"C\" x2=\"9.0854\" y2=\"-3.4075\"/>\n            <atom id=\"a34\" elementType=\"C\" x2=\"11.8233\" y2=\"-2.2439\"/>\n            <atom id=\"a35\" elementType=\"C\" x2=\"13.3721\" y2=\"-1.0049\"/>\n            <atom id=\"a36\" elementType=\"C\" x2=\"10.3293\" y2=\"-3.5937\"/>\n            <atom id=\"a37\" elementType=\"C\" x2=\"8.7096\" y2=\"-4.3448\"/>\n            <atom id=\"a38\" elementType=\"C\" x2=\"12.6657\" y2=\"-2.9536\"/>\n            <atom id=\"a39\" elementType=\"C\" x2=\"14.2142\" y2=\"-1.7146\"/>\n            <atom id=\"a40\" elementType=\"C\" x2=\"10.8233\" y2=\"-4.7819\"/>\n            <atom id=\"a41\" elementType=\"C\" x2=\"9.0596\" y2=\"-5.503\"/>\n            <atom id=\"a42\" elementType=\"C\" x2=\"14.055\" y2=\"-2.7778\"/>\n            <atom id=\"a43\" elementType=\"C\" x2=\"10.2679\" y2=\"-5.8115\"/>\n            <atom id=\"a44\" elementType=\"C\" x2=\"-2.4977\" y2=\"-8.0325\"/>\n            <atom id=\"a45\" elementType=\"O\" x2=\"-3.9311\" y2=\"-7.2169\"/>\n            <atom id=\"a46\" elementType=\"C\" x2=\"-2.3117\" y2=\"-9.2479\">\n                <atomParity atomRefs4=\"a44 a47 a48 a49\">1</atomParity>\n            </atom>\n            <atom id=\"a47\" elementType=\"N\" x2=\"-1.2801\" y2=\"-10.5884\">\n                <atomParity atomRefs4=\"a46 a50 a51 a47\">1</atomParity>\n            </atom>\n            <atom id=\"a48\" elementType=\"C\" x2=\"-3.3415\" y2=\"-9.9635\"/>\n            <atom id=\"a49\" elementType=\"C\" x2=\"-1.3106\" y2=\"-8.4997\"/>\n            <atom id=\"a50\" elementType=\"C\" x2=\"0.2184\" y2=\"-10.0625\"/>\n            <atom id=\"a51\" elementType=\"C\" x2=\"-2.1233\" y2=\"-11.9358\">\n                <atomParity atomRefs4=\"a47 a55 a52 a51\">1</atomParity>\n            </atom>\n            <atom id=\"a52\" elementType=\"O\" x2=\"-3.8417\" y2=\"-11.2469\"/>\n            <atom id=\"a53\" elementType=\"O\" x2=\"0.1209\" y2=\"-8.5324\"/>\n            <atom id=\"a54\" elementType=\"C\" x2=\"1.2035\" y2=\"-10.9367\"/>\n            <atom id=\"a55\" elementType=\"C\" x2=\"-1.7146\" y2=\"-13.2825\"/>\n            <atom id=\"a56\" elementType=\"C\" x2=\"1.0233\" y2=\"-12.1189\"/>\n            <atom id=\"a57\" elementType=\"C\" x2=\"2.5721\" y2=\"-10.8799\"/>\n            <atom id=\"a58\" elementType=\"C\" x2=\"-0.4707\" y2=\"-13.4687\"/>\n            <atom id=\"a59\" elementType=\"C\" x2=\"-2.0904\" y2=\"-14.2198\"/>\n            <atom id=\"a60\" elementType=\"C\" x2=\"1.8657\" y2=\"-12.8286\"/>\n            <atom id=\"a61\" elementType=\"C\" x2=\"3.4142\" y2=\"-11.5896\"/>\n            <atom id=\"a62\" elementType=\"C\" x2=\"0.0233\" y2=\"-14.6569\"/>\n            <atom id=\"a63\" elementType=\"C\" x2=\"-1.7404\" y2=\"-15.378\"/>\n            <atom id=\"a64\" elementType=\"C\" x2=\"3.255\" y2=\"-12.6528\"/>\n            <atom id=\"a65\" elementType=\"C\" x2=\"-0.5321\" y2=\"-15.6865\"/>\n            <atom id=\"a66\" elementType=\"C\" x2=\"8.6231\" y2=\"-8.0575\"/>\n            <atom id=\"a67\" elementType=\"O\" x2=\"7.1897\" y2=\"-7.2419\"/>\n            <atom id=\"a68\" elementType=\"C\" x2=\"8.8091\" y2=\"-9.2729\">\n                <atomParity atomRefs4=\"a66 a69 a70 a71\">1</atomParity>\n            </atom>\n            <atom id=\"a69\" elementType=\"N\" x2=\"9.8407\" y2=\"-10.6134\">\n                <atomParity atomRefs4=\"a68 a72 a73 a69\">1</atomParity>\n            </atom>\n            <atom id=\"a70\" elementType=\"C\" x2=\"7.7793\" y2=\"-9.9885\"/>\n            <atom id=\"a71\" elementType=\"C\" x2=\"9.8103\" y2=\"-8.5247\"/>\n            <atom id=\"a72\" elementType=\"C\" x2=\"11.3392\" y2=\"-10.0875\">\n                <atomParity atomRefs4=\"a69 a75 a76 a72\">1</atomParity>\n            </atom>\n            <atom id=\"a73\" elementType=\"C\" x2=\"8.9975\" y2=\"-11.9608\"/>\n            <atom id=\"a74\" elementType=\"O\" x2=\"7.2792\" y2=\"-11.2719\"/>\n            <atom id=\"a75\" elementType=\"O\" x2=\"11.2417\" y2=\"-8.5574\"/>\n            <atom id=\"a76\" elementType=\"C\" x2=\"12.3244\" y2=\"-10.9617\"/>\n            <atom id=\"a77\" elementType=\"C\" x2=\"9.4063\" y2=\"-13.3075\"/>\n            <atom id=\"a78\" elementType=\"C\" x2=\"12.1441\" y2=\"-12.1439\"/>\n            <atom id=\"a79\" elementType=\"C\" x2=\"13.6929\" y2=\"-10.9049\"/>\n            <atom id=\"a80\" elementType=\"C\" x2=\"10.6502\" y2=\"-13.4937\"/>\n            <atom id=\"a81\" elementType=\"C\" x2=\"9.0304\" y2=\"-14.2448\"/>\n            <atom id=\"a82\" elementType=\"C\" x2=\"12.9865\" y2=\"-12.8536\"/>\n            <atom id=\"a83\" elementType=\"C\" x2=\"14.535\" y2=\"-11.6146\"/>\n            <atom id=\"a84\" elementType=\"C\" x2=\"11.1442\" y2=\"-14.6819\"/>\n            <atom id=\"a85\" elementType=\"C\" x2=\"9.3804\" y2=\"-15.403\"/>\n            <atom id=\"a86\" elementType=\"C\" x2=\"14.3759\" y2=\"-12.6778\"/>\n            <atom id=\"a87\" elementType=\"C\" x2=\"10.5888\" y2=\"-15.7115\"/>\n        </atomArray>\n        <bondArray>\n            <bond atomRefs2=\"a33 a36\" order=\"2\">\n                <bondStereo atomRefs4=\"a29 a33 a36 a40\">T</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a33 a37\" order=\"1\"/>\n            <bond atomRefs2=\"a34 a38\" order=\"1\"/>\n            <bond atomRefs2=\"a35 a39\" order=\"2\">\n                <bondStereo atomRefs4=\"a32 a35 a39 a42\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a36 a40\" order=\"1\"/>\n            <bond atomRefs2=\"a37 a41\" order=\"2\">\n                <bondStereo atomRefs4=\"a33 a37 a41 a43\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a38 a42\" order=\"2\">\n                <bondStereo atomRefs4=\"a34 a38 a42 a39\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a39 a42\" order=\"1\"/>\n            <bond atomRefs2=\"a40 a43\" order=\"2\">\n                <bondStereo atomRefs4=\"a36 a40 a43 a41\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a41 a43\" order=\"1\"/>\n            <bond atomRefs2=\"a13 a17\" order=\"2\">\n                <bondStereo atomRefs4=\"a10 a13 a17 a20\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a14 a18\" order=\"1\"/>\n            <bond atomRefs2=\"a15 a19\" order=\"2\">\n                <bondStereo atomRefs4=\"a11 a15 a19 a21\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a16 a20\" order=\"2\">\n                <bondStereo atomRefs4=\"a12 a16 a20 a17\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a17 a20\" order=\"1\"/>\n            <bond atomRefs2=\"a18 a21\" order=\"2\">\n                <bondStereo atomRefs4=\"a14 a18 a21 a19\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a19 a21\" order=\"1\"/>\n            <bond atomRefs2=\"a0 a1\" order=\"1\"/>\n            <bond atomRefs2=\"a2 a0\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a2 a3\" order=\"1\"/>\n            <bond atomRefs2=\"a2 a4\" order=\"1\"/>\n            <bond atomRefs2=\"a2 a5\" order=\"1\"/>\n            <bond atomRefs2=\"a3 a6\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a3 a7\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a4 a8\" order=\"1\"/>\n            <bond atomRefs2=\"a5 a9\" order=\"1\"/>\n            <bond atomRefs2=\"a6 a10\" order=\"1\"/>\n            <bond atomRefs2=\"a6 a9\" order=\"1\"/>\n            <bond atomRefs2=\"a44 a45\" order=\"1\"/>\n            <bond atomRefs2=\"a46 a44\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a46 a47\" order=\"1\"/>\n            <bond atomRefs2=\"a46 a48\" order=\"1\"/>\n            <bond atomRefs2=\"a46 a49\" order=\"1\"/>\n            <bond atomRefs2=\"a47 a50\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a51 a47\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a48 a52\" order=\"1\"/>\n            <bond atomRefs2=\"a49 a53\" order=\"1\"/>\n            <bond atomRefs2=\"a50 a54\" order=\"1\"/>\n            <bond atomRefs2=\"a50 a53\" order=\"1\"/>\n            <bond atomRefs2=\"a51 a55\" order=\"1\"/>\n            <bond atomRefs2=\"a51 a52\" order=\"1\"/>\n            <bond atomRefs2=\"a54 a56\" order=\"2\">\n                <bondStereo atomRefs4=\"a50 a54 a56 a60\">T</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a54 a57\" order=\"1\"/>\n            <bond atomRefs2=\"a55 a58\" order=\"2\">\n                <bondStereo atomRefs4=\"a51 a55 a58 a62\">T</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a55 a59\" order=\"1\"/>\n            <bond atomRefs2=\"a56 a60\" order=\"1\"/>\n            <bond atomRefs2=\"a57 a61\" order=\"2\">\n                <bondStereo atomRefs4=\"a54 a57 a61 a64\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a58 a62\" order=\"1\"/>\n            <bond atomRefs2=\"a59 a63\" order=\"2\">\n                <bondStereo atomRefs4=\"a55 a59 a63 a65\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a60 a64\" order=\"2\">\n                <bondStereo atomRefs4=\"a56 a60 a64 a61\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a61 a64\" order=\"1\"/>\n            <bond atomRefs2=\"a62 a65\" order=\"2\">\n                <bondStereo atomRefs4=\"a58 a62 a65 a63\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a63 a65\" order=\"1\"/>\n            <bond atomRefs2=\"a7 a11\" order=\"1\"/>\n            <bond atomRefs2=\"a7 a8\" order=\"1\"/>\n            <bond atomRefs2=\"a10 a12\" order=\"2\">\n                <bondStereo atomRefs4=\"a6 a10 a12 a16\">T</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a10 a13\" order=\"1\"/>\n            <bond atomRefs2=\"a11 a14\" order=\"2\">\n                <bondStereo atomRefs4=\"a7 a11 a14 a18\">T</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a11 a15\" order=\"1\"/>\n            <bond atomRefs2=\"a12 a16\" order=\"1\"/>\n            <bond atomRefs2=\"a22 a23\" order=\"1\"/>\n            <bond atomRefs2=\"a24 a22\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a24 a25\" order=\"1\"/>\n            <bond atomRefs2=\"a24 a26\" order=\"1\"/>\n            <bond atomRefs2=\"a24 a27\" order=\"1\"/>\n            <bond atomRefs2=\"a28 a25\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a29 a25\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a26 a30\" order=\"1\"/>\n            <bond atomRefs2=\"a27 a31\" order=\"1\"/>\n            <bond atomRefs2=\"a28 a32\" order=\"1\"/>\n            <bond atomRefs2=\"a28 a31\" order=\"1\"/>\n            <bond atomRefs2=\"a29 a33\" order=\"1\"/>\n            <bond atomRefs2=\"a29 a30\" order=\"1\"/>\n            <bond atomRefs2=\"a32 a34\" order=\"2\">\n                <bondStereo atomRefs4=\"a28 a32 a34 a38\">T</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a32 a35\" order=\"1\"/>\n            <bond atomRefs2=\"a66 a67\" order=\"1\"/>\n            <bond atomRefs2=\"a68 a66\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a68 a69\" order=\"1\"/>\n            <bond atomRefs2=\"a68 a70\" order=\"1\"/>\n            <bond atomRefs2=\"a68 a71\" order=\"1\"/>\n            <bond atomRefs2=\"a72 a69\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a69 a73\" order=\"1\">\n                <bondStereo>W</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a70 a74\" order=\"1\"/>\n            <bond atomRefs2=\"a71 a75\" order=\"1\"/>\n            <bond atomRefs2=\"a72 a76\" order=\"1\"/>\n            <bond atomRefs2=\"a72 a75\" order=\"1\"/>\n            <bond atomRefs2=\"a73 a77\" order=\"1\"/>\n            <bond atomRefs2=\"a73 a74\" order=\"1\"/>\n            <bond atomRefs2=\"a76 a78\" order=\"2\">\n                <bondStereo atomRefs4=\"a72 a76 a78 a82\">T</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a76 a79\" order=\"1\"/>\n            <bond atomRefs2=\"a77 a80\" order=\"2\">\n                <bondStereo atomRefs4=\"a73 a77 a80 a84\">T</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a77 a81\" order=\"1\"/>\n            <bond atomRefs2=\"a78 a82\" order=\"1\"/>\n            <bond atomRefs2=\"a79 a83\" order=\"2\">\n                <bondStereo atomRefs4=\"a76 a79 a83 a86\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a80 a84\" order=\"1\"/>\n            <bond atomRefs2=\"a81 a85\" order=\"2\">\n                <bondStereo atomRefs4=\"a77 a81 a85 a87\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a82 a86\" order=\"2\">\n                <bondStereo atomRefs4=\"a78 a82 a86 a83\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a83 a86\" order=\"1\"/>\n            <bond atomRefs2=\"a84 a87\" order=\"2\">\n                <bondStereo atomRefs4=\"a80 a84 a87 a85\">C</bondStereo>\n            </bond>\n            <bond atomRefs2=\"a85 a87\" order=\"1\"/>\n        </bondArray>\n    </molecule>\n</cml>\n"
+        "expected": "<?xml version=\"1.0\" encoding=\"UTF-8\"?><cml><molecule title=\"MOL_745\"><atomArray><atom id=\"a0\" elementType=\"C\" x2=\"-2.6269\" y2=\"1.78\"/><atom id=\"a1\" elementType=\"O\" x2=\"-4.0603\" y2=\"2.5956\"/><atom id=\"a2\" elementType=\"C\" x2=\"-2.4409\" y2=\"0.5646\"><atomParity atomRefs4=\"a0 a3 a4 a5\">1</atomParity></atom><atom id=\"a3\" elementType=\"N\" x2=\"-1.4093\" y2=\"-0.7759\"><atomParity atomRefs4=\"a2 a6 a7 a3\">1</atomParity></atom><atom id=\"a4\" elementType=\"C\" x2=\"-3.4707\" y2=\"-0.151\"/><atom id=\"a5\" elementType=\"C\" x2=\"-1.4397\" y2=\"1.3128\"/><atom id=\"a6\" elementType=\"C\" x2=\"0.0892\" y2=\"-0.25\"><atomParity atomRefs4=\"a-1 a-1 a-1 a6\">1</atomParity></atom><atom id=\"a7\" elementType=\"C\" x2=\"-2.2525\" y2=\"-2.1233\"><atomParity atomRefs4=\"a-1 a-1 a-1 a7\">1</atomParity></atom><atom id=\"a8\" elementType=\"O\" x2=\"-3.9708\" y2=\"-1.4344\"/><atom id=\"a9\" elementType=\"O\" x2=\"-0.0083\" y2=\"1.2801\"/><atom id=\"a10\" elementType=\"C\" x2=\"1.0744\" y2=\"-1.1242\"/><atom id=\"a11\" elementType=\"C\" x2=\"-1.8437\" y2=\"-3.47\"/><atom id=\"a12\" elementType=\"C\" x2=\"0.8941\" y2=\"-2.3064\"/><atom id=\"a13\" elementType=\"C\" x2=\"2.4429\" y2=\"-1.0674\"/><atom id=\"a14\" elementType=\"C\" x2=\"-0.5998\" y2=\"-3.6562\"/><atom id=\"a15\" elementType=\"C\" x2=\"-2.2196\" y2=\"-4.4073\"/><atom id=\"a16\" elementType=\"C\" x2=\"1.7365\" y2=\"-3.0161\"/><atom id=\"a17\" elementType=\"C\" x2=\"3.285\" y2=\"-1.7771\"/><atom id=\"a18\" elementType=\"C\" x2=\"-0.1058\" y2=\"-4.8444\"/><atom id=\"a19\" elementType=\"C\" x2=\"-1.8696\" y2=\"-5.5655\"/><atom id=\"a20\" elementType=\"C\" x2=\"3.1259\" y2=\"-2.8403\"/><atom id=\"a21\" elementType=\"C\" x2=\"-0.6612\" y2=\"-5.874\"/><atom id=\"a22\" elementType=\"C\" x2=\"8.3023\" y2=\"1.8425\"/><atom id=\"a23\" elementType=\"O\" x2=\"6.8689\" y2=\"2.6581\"/><atom id=\"a24\" elementType=\"C\" x2=\"8.4883\" y2=\"0.6271\"><atomParity atomRefs4=\"a22 a25 a26 a27\">1</atomParity></atom><atom id=\"a25\" elementType=\"N\" x2=\"9.5199\" y2=\"-0.7134\"/><atom id=\"a26\" elementType=\"C\" x2=\"7.4585\" y2=\"-0.0885\"/><atom id=\"a27\" elementType=\"C\" x2=\"9.4894\" y2=\"1.3753\"/><atom id=\"a28\" elementType=\"C\" x2=\"11.0184\" y2=\"-0.1875\"><atomParity atomRefs4=\"a25 a31 a32 a28\">1</atomParity></atom><atom id=\"a29\" elementType=\"C\" x2=\"8.6767\" y2=\"-2.0608\"><atomParity atomRefs4=\"a25 a33 a30 a29\">1</atomParity></atom><atom id=\"a30\" elementType=\"O\" x2=\"6.9583\" y2=\"-1.3719\"/><atom id=\"a31\" elementType=\"O\" x2=\"10.9209\" y2=\"1.3426\"/><atom id=\"a32\" elementType=\"C\" x2=\"12.0035\" y2=\"-1.0617\"/><atom id=\"a33\" elementType=\"C\" x2=\"9.0854\" y2=\"-3.4075\"/><atom id=\"a34\" elementType=\"C\" x2=\"11.8233\" y2=\"-2.2439\"/><atom id=\"a35\" elementType=\"C\" x2=\"13.3721\" y2=\"-1.0049\"/><atom id=\"a36\" elementType=\"C\" x2=\"10.3293\" y2=\"-3.5937\"/><atom id=\"a37\" elementType=\"C\" x2=\"8.7096\" y2=\"-4.3448\"/><atom id=\"a38\" elementType=\"C\" x2=\"12.6657\" y2=\"-2.9536\"/><atom id=\"a39\" elementType=\"C\" x2=\"14.2142\" y2=\"-1.7146\"/><atom id=\"a40\" elementType=\"C\" x2=\"10.8233\" y2=\"-4.7819\"/><atom id=\"a41\" elementType=\"C\" x2=\"9.0596\" y2=\"-5.503\"/><atom id=\"a42\" elementType=\"C\" x2=\"14.055\" y2=\"-2.7778\"/><atom id=\"a43\" elementType=\"C\" x2=\"10.2679\" y2=\"-5.8115\"/><atom id=\"a44\" elementType=\"C\" x2=\"-2.4977\" y2=\"-8.0325\"/><atom id=\"a45\" elementType=\"O\" x2=\"-3.9311\" y2=\"-7.2169\"/><atom id=\"a46\" elementType=\"C\" x2=\"-2.3117\" y2=\"-9.2479\"><atomParity atomRefs4=\"a44 a47 a48 a49\">1</atomParity></atom><atom id=\"a47\" elementType=\"N\" x2=\"-1.2801\" y2=\"-10.5884\"><atomParity atomRefs4=\"a46 a50 a51 a47\">1</atomParity></atom><atom id=\"a48\" elementType=\"C\" x2=\"-3.3415\" y2=\"-9.9635\"/><atom id=\"a49\" elementType=\"C\" x2=\"-1.3106\" y2=\"-8.4997\"/><atom id=\"a50\" elementType=\"C\" x2=\"0.2184\" y2=\"-10.0625\"><atomParity atomRefs4=\"a-1 a-1 a-1 a50\">1</atomParity></atom><atom id=\"a51\" elementType=\"C\" x2=\"-2.1233\" y2=\"-11.9358\"><atomParity atomRefs4=\"a47 a55 a52 a51\">1</atomParity></atom><atom id=\"a52\" elementType=\"O\" x2=\"-3.8417\" y2=\"-11.2469\"/><atom id=\"a53\" elementType=\"O\" x2=\"0.1209\" y2=\"-8.5324\"/><atom id=\"a54\" elementType=\"C\" x2=\"1.2035\" y2=\"-10.9367\"/><atom id=\"a55\" elementType=\"C\" x2=\"-1.7146\" y2=\"-13.2825\"/><atom id=\"a56\" elementType=\"C\" x2=\"1.0233\" y2=\"-12.1189\"/><atom id=\"a57\" elementType=\"C\" x2=\"2.5721\" y2=\"-10.8799\"/><atom id=\"a58\" elementType=\"C\" x2=\"-0.4707\" y2=\"-13.4687\"/><atom id=\"a59\" elementType=\"C\" x2=\"-2.0904\" y2=\"-14.2198\"/><atom id=\"a60\" elementType=\"C\" x2=\"1.8657\" y2=\"-12.8286\"/><atom id=\"a61\" elementType=\"C\" x2=\"3.4142\" y2=\"-11.5896\"/><atom id=\"a62\" elementType=\"C\" x2=\"0.0233\" y2=\"-14.6569\"/><atom id=\"a63\" elementType=\"C\" x2=\"-1.7404\" y2=\"-15.378\"/><atom id=\"a64\" elementType=\"C\" x2=\"3.255\" y2=\"-12.6528\"/><atom id=\"a65\" elementType=\"C\" x2=\"-0.5321\" y2=\"-15.6865\"/><atom id=\"a66\" elementType=\"C\" x2=\"8.6231\" y2=\"-8.0575\"/><atom id=\"a67\" elementType=\"O\" x2=\"7.1897\" y2=\"-7.2419\"/><atom id=\"a68\" elementType=\"C\" x2=\"8.8091\" y2=\"-9.2729\"><atomParity atomRefs4=\"a66 a69 a70 a71\">1</atomParity></atom><atom id=\"a69\" elementType=\"N\" x2=\"9.8407\" y2=\"-10.6134\"><atomParity atomRefs4=\"a68 a72 a73 a69\">1</atomParity></atom><atom id=\"a70\" elementType=\"C\" x2=\"7.7793\" y2=\"-9.9885\"/><atom id=\"a71\" elementType=\"C\" x2=\"9.8103\" y2=\"-8.5247\"/><atom id=\"a72\" elementType=\"C\" x2=\"11.3392\" y2=\"-10.0875\"><atomParity atomRefs4=\"a69 a75 a76 a72\">1</atomParity></atom><atom id=\"a73\" elementType=\"C\" x2=\"8.9975\" y2=\"-11.9608\"><atomParity atomRefs4=\"a-1 a-1 a-1 a73\">1</atomParity></atom><atom id=\"a74\" elementType=\"O\" x2=\"7.2792\" y2=\"-11.2719\"/><atom id=\"a75\" elementType=\"O\" x2=\"11.2417\" y2=\"-8.5574\"/><atom id=\"a76\" elementType=\"C\" x2=\"12.3244\" y2=\"-10.9617\"/><atom id=\"a77\" elementType=\"C\" x2=\"9.4063\" y2=\"-13.3075\"/><atom id=\"a78\" elementType=\"C\" x2=\"12.1441\" y2=\"-12.1439\"/><atom id=\"a79\" elementType=\"C\" x2=\"13.6929\" y2=\"-10.9049\"/><atom id=\"a80\" elementType=\"C\" x2=\"10.6502\" y2=\"-13.4937\"/><atom id=\"a81\" elementType=\"C\" x2=\"9.0304\" y2=\"-14.2448\"/><atom id=\"a82\" elementType=\"C\" x2=\"12.9865\" y2=\"-12.8536\"/><atom id=\"a83\" elementType=\"C\" x2=\"14.535\" y2=\"-11.6146\"/><atom id=\"a84\" elementType=\"C\" x2=\"11.1442\" y2=\"-14.6819\"/><atom id=\"a85\" elementType=\"C\" x2=\"9.3804\" y2=\"-15.403\"/><atom id=\"a86\" elementType=\"C\" x2=\"14.3759\" y2=\"-12.6778\"/><atom id=\"a87\" elementType=\"C\" x2=\"10.5888\" y2=\"-15.7115\"/></atomArray><bondArray><bond atomRefs2=\"a33 a36\" order=\"2\"><bondStereo atomRefs4=\"a29 a33 a36 a40\">T</bondStereo></bond><bond atomRefs2=\"a33 a37\" order=\"1\"/><bond atomRefs2=\"a34 a38\" order=\"1\"/><bond atomRefs2=\"a35 a39\" order=\"2\"><bondStereo atomRefs4=\"a32 a35 a39 a42\">C</bondStereo></bond><bond atomRefs2=\"a36 a40\" order=\"1\"/><bond atomRefs2=\"a37 a41\" order=\"2\"><bondStereo atomRefs4=\"a33 a37 a41 a43\">C</bondStereo></bond><bond atomRefs2=\"a38 a42\" order=\"2\"><bondStereo atomRefs4=\"a34 a38 a42 a39\">C</bondStereo></bond><bond atomRefs2=\"a39 a42\" order=\"1\"/><bond atomRefs2=\"a40 a43\" order=\"2\"><bondStereo atomRefs4=\"a36 a40 a43 a41\">C</bondStereo></bond><bond atomRefs2=\"a41 a43\" order=\"1\"/><bond atomRefs2=\"a13 a17\" order=\"2\"><bondStereo atomRefs4=\"a10 a13 a17 a20\">C</bondStereo></bond><bond atomRefs2=\"a14 a18\" order=\"1\"/><bond atomRefs2=\"a15 a19\" order=\"2\"><bondStereo atomRefs4=\"a11 a15 a19 a21\">C</bondStereo></bond><bond atomRefs2=\"a16 a20\" order=\"2\"><bondStereo atomRefs4=\"a12 a16 a20 a17\">C</bondStereo></bond><bond atomRefs2=\"a17 a20\" order=\"1\"/><bond atomRefs2=\"a18 a21\" order=\"2\"><bondStereo atomRefs4=\"a14 a18 a21 a19\">C</bondStereo></bond><bond atomRefs2=\"a19 a21\" order=\"1\"/><bond atomRefs2=\"a0 a1\" order=\"1\"/><bond atomRefs2=\"a2 a0\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a2 a3\" order=\"1\"/><bond atomRefs2=\"a2 a4\" order=\"1\"/><bond atomRefs2=\"a2 a5\" order=\"1\"/><bond atomRefs2=\"a3 a6\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a3 a7\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a4 a8\" order=\"1\"/><bond atomRefs2=\"a5 a9\" order=\"1\"/><bond atomRefs2=\"a6 a10\" order=\"1\"/><bond atomRefs2=\"a6 a9\" order=\"1\"/><bond atomRefs2=\"a44 a45\" order=\"1\"/><bond atomRefs2=\"a46 a44\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a46 a47\" order=\"1\"/><bond atomRefs2=\"a46 a48\" order=\"1\"/><bond atomRefs2=\"a46 a49\" order=\"1\"/><bond atomRefs2=\"a47 a50\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a51 a47\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a48 a52\" order=\"1\"/><bond atomRefs2=\"a49 a53\" order=\"1\"/><bond atomRefs2=\"a50 a54\" order=\"1\"/><bond atomRefs2=\"a50 a53\" order=\"1\"/><bond atomRefs2=\"a51 a55\" order=\"1\"/><bond atomRefs2=\"a51 a52\" order=\"1\"/><bond atomRefs2=\"a54 a56\" order=\"2\"><bondStereo atomRefs4=\"a50 a54 a56 a60\">T</bondStereo></bond><bond atomRefs2=\"a54 a57\" order=\"1\"/><bond atomRefs2=\"a55 a58\" order=\"2\"><bondStereo atomRefs4=\"a51 a55 a58 a62\">T</bondStereo></bond><bond atomRefs2=\"a55 a59\" order=\"1\"/><bond atomRefs2=\"a56 a60\" order=\"1\"/><bond atomRefs2=\"a57 a61\" order=\"2\"><bondStereo atomRefs4=\"a54 a57 a61 a64\">C</bondStereo></bond><bond atomRefs2=\"a58 a62\" order=\"1\"/><bond atomRefs2=\"a59 a63\" order=\"2\"><bondStereo atomRefs4=\"a55 a59 a63 a65\">C</bondStereo></bond><bond atomRefs2=\"a60 a64\" order=\"2\"><bondStereo atomRefs4=\"a56 a60 a64 a61\">C</bondStereo></bond><bond atomRefs2=\"a61 a64\" order=\"1\"/><bond atomRefs2=\"a62 a65\" order=\"2\"><bondStereo atomRefs4=\"a58 a62 a65 a63\">C</bondStereo></bond><bond atomRefs2=\"a63 a65\" order=\"1\"/><bond atomRefs2=\"a7 a11\" order=\"1\"/><bond atomRefs2=\"a7 a8\" order=\"1\"/><bond atomRefs2=\"a10 a12\" order=\"2\"><bondStereo atomRefs4=\"a6 a10 a12 a16\">T</bondStereo></bond><bond atomRefs2=\"a10 a13\" order=\"1\"/><bond atomRefs2=\"a11 a14\" order=\"2\"><bondStereo atomRefs4=\"a7 a11 a14 a18\">T</bondStereo></bond><bond atomRefs2=\"a11 a15\" order=\"1\"/><bond atomRefs2=\"a12 a16\" order=\"1\"/><bond atomRefs2=\"a22 a23\" order=\"1\"/><bond atomRefs2=\"a24 a22\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a24 a25\" order=\"1\"/><bond atomRefs2=\"a24 a26\" order=\"1\"/><bond atomRefs2=\"a24 a27\" order=\"1\"/><bond atomRefs2=\"a28 a25\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a29 a25\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a26 a30\" order=\"1\"/><bond atomRefs2=\"a27 a31\" order=\"1\"/><bond atomRefs2=\"a28 a32\" order=\"1\"/><bond atomRefs2=\"a28 a31\" order=\"1\"/><bond atomRefs2=\"a29 a33\" order=\"1\"/><bond atomRefs2=\"a29 a30\" order=\"1\"/><bond atomRefs2=\"a32 a34\" order=\"2\"><bondStereo atomRefs4=\"a28 a32 a34 a38\">T</bondStereo></bond><bond atomRefs2=\"a32 a35\" order=\"1\"/><bond atomRefs2=\"a66 a67\" order=\"1\"/><bond atomRefs2=\"a68 a66\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a68 a69\" order=\"1\"/><bond atomRefs2=\"a68 a70\" order=\"1\"/><bond atomRefs2=\"a68 a71\" order=\"1\"/><bond atomRefs2=\"a72 a69\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a69 a73\" order=\"1\"><bondStereo>W</bondStereo></bond><bond atomRefs2=\"a70 a74\" order=\"1\"/><bond atomRefs2=\"a71 a75\" order=\"1\"/><bond atomRefs2=\"a72 a76\" order=\"1\"/><bond atomRefs2=\"a72 a75\" order=\"1\"/><bond atomRefs2=\"a73 a77\" order=\"1\"/><bond atomRefs2=\"a73 a74\" order=\"1\"/><bond atomRefs2=\"a76 a78\" order=\"2\"><bondStereo atomRefs4=\"a72 a76 a78 a82\">T</bondStereo></bond><bond atomRefs2=\"a76 a79\" order=\"1\"/><bond atomRefs2=\"a77 a80\" order=\"2\"><bondStereo atomRefs4=\"a73 a77 a80 a84\">T</bondStereo></bond><bond atomRefs2=\"a77 a81\" order=\"1\"/><bond atomRefs2=\"a78 a82\" order=\"1\"/><bond atomRefs2=\"a79 a83\" order=\"2\"><bondStereo atomRefs4=\"a76 a79 a83 a86\">C</bondStereo></bond><bond atomRefs2=\"a80 a84\" order=\"1\"/><bond atomRefs2=\"a81 a85\" order=\"2\"><bondStereo atomRefs4=\"a77 a81 a85 a87\">C</bondStereo></bond><bond atomRefs2=\"a82 a86\" order=\"2\"><bondStereo atomRefs4=\"a78 a82 a86 a83\">C</bondStereo></bond><bond atomRefs2=\"a83 a86\" order=\"1\"/><bond atomRefs2=\"a84 a87\" order=\"2\"><bondStereo atomRefs4=\"a80 a84 a87 a85\">C</bondStereo></bond><bond atomRefs2=\"a85 a87\" order=\"1\"/></bondArray></molecule></cml>\n"
     },
     {
         "query_id": 746,
diff --git a/bingo/tests/data/molecules/compactmolecule/std.json b/bingo/tests/data/molecules/compactmolecule/std.json
index 3402f39342..2a715c6499 100644
--- a/bingo/tests/data/molecules/compactmolecule/std.json
+++ b/bingo/tests/data/molecules/compactmolecule/std.json
@@ -3722,7 +3722,7 @@
     {
         "query_id": 745,
         "query_type": "compactmolecule(0)",
-        "expected": "942f6642b01222a2a8d1b953c4477764"
+        "expected": "757a56ddfcbfe7e377b87037fb415a40"
     },
     {
         "query_id": 746,
diff --git a/bingo/tests/data/reactions/compactreaction/std.json b/bingo/tests/data/reactions/compactreaction/std.json
index 3e71814fab..cd8d134a43 100644
--- a/bingo/tests/data/reactions/compactreaction/std.json
+++ b/bingo/tests/data/reactions/compactreaction/std.json
@@ -1447,7 +1447,7 @@
     {
         "query_id": 290,
         "query_type": "compactreaction(0)",
-        "expected": "871fbada43b7c6c4b1c7a3298791bb1d"
+        "expected": "b0deb28fd1bd4350908254566b88b994"
     },
     {
         "query_id": 291,
diff --git a/bingo/tests/test_rsmiles/test_rsmiles.py b/bingo/tests/test_rsmiles/test_rsmiles.py
index a6e774b14a..d63b34fa2f 100644
--- a/bingo/tests/test_rsmiles/test_rsmiles.py
+++ b/bingo/tests/test_rsmiles/test_rsmiles.py
@@ -1,11 +1,15 @@
 import pytest
 
 from ..helpers import assert_calculate_query, query_cases
-
+from ..logger import logger
 
 class TestRsmiles:
     @pytest.mark.parametrize("query_id, expected", query_cases("rsmiles"))
     def test_molecular_weight(self, db, entities, query_id, expected):
         reaction = entities.get(query_id)
         result = db.rsmiles(reaction)
+        if result != expected:
+            logger.info(query_id)
+            logger.info(result)
+            logger.info(expected)
         assert_calculate_query(result, expected)