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SysBioChalmers / yeast-GEM

The consensus GEM for Saccharomyces cerevisiae
http://sysbiochalmers.github.io/yeast-GEM/
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fix: mass- and charge balance reactions #194

Open edkerk opened 5 years ago

edkerk commented 5 years ago

Description of the issue:

Various reactions are chemically unbalanced. Many are caused by H+, but this is not the only culprit (see list below). In some cases, the metFormula should be modified.

Expected feature/value/output:

Example:

  1. r_2126: sedoheptulose 1,7-bisphosphate[c] + H2O[c] => phosphate[c] + sedoheptulose 7-phosphate[c] link. Was missing H2O.

  2. r_2116: acetaldehyde[c] + H2O[c] + NAD[c] => acetate[c] + 2 H+[c] + NADH[c]; link. Instead only produced 1 H+[c].

  3. GTP: C10H12N5O14P3: link. In yeast-GEM the nucleotides are in their deprotonated state, while the chemical formula of GTP was still in the fully protonated state (C10H16N5O14P3). This causes an imbalance in e.g. r_0800: ATP[c] + GDP[c] => ADP[c] + GTP[c].

Reproducing these results:

In RAVEN, it identifies 1517 unbalanced reactions in yeast-GEM 8.3.3, and this is excluding cases where balance cannot be calculated because of absent chemical formulae: 

>> bs=getElementalBalance(model);
>> length(find(bs.balanceStatus==0))

ans =

        1517
List of unbalanced reactions, note that the problem can be in the reaction, or in the chemical formula! ```matlab >> bs = getElementalBalance(model); >> idx = find(bs.balanceStatus==0) >> out = model.rxns(idx); >> for i=1:length(idx) >> dif = bs.leftComp(idx(i),:) - bs.rightComp(idx(i),:); >> mets = find(~dif==0); >> difference = ''; >> for j=1:length(mets) >> difference = strcat(difference,bs.elements.abbrevs(mets(j))); >> difference = strcat(difference,num2str(dif(mets(j)))); >> end >> out(i,2) = difference; >> end >> out 'r_0014' 'H2' 'r_0015' 'H-2' 'r_0034' 'H1' 'r_0035' 'H1' 'r_0038' 'H-2' 'r_0041' 'H1' 'r_0043' 'H1' 'r_0045' 'H1' 'r_0063' 'H-2' 'r_0066' 'H1' 'r_0067' 'H-1' 'r_0073' 'H12' 'r_0074' 'O-1H-1' 'r_0080' 'H1' 'r_0082' 'H-1' 'r_0083' 'H1' 'r_0088' 'H-13' 'r_0089' 'H-13' 'r_0092' 'H12' 'r_0093' 'O-1H-1' 'r_0094' 'H-5' 'r_0100' 'H4' 'r_0105' 'H4' 'r_0106' 'H4' 'r_0107' 'H4' 'r_0123' 'H-4' 'r_0124' 'H-4' 'r_0146' 'H2' 'r_0150' 'H1' 'r_0153' 'H1' 'r_0189' 'H-1' 'r_0195' 'H2' 'r_0215' 'H1' 'r_0219' 'H-1' 'r_0223' 'H-3' 'r_0224' 'H1' 'r_0228' 'C10H17' 'r_0234' 'C1O-1H2' 'r_0240' 'C-1O1H-2' 'r_0263' 'H4' 'r_0264' 'H4' 'r_0265' 'H3' 'r_0266' 'H3' 'r_0271' 'H-1' 'r_0274' 'H-1' 'r_0282' 'H-3' 'r_0312' 'H-1' 'r_0315' 'H1' 'r_0319' 'H1' 'r_0322' 'H2' 'r_0335' 'H-2' 'r_0340' 'O1H2' 'r_0341' 'O1H2' 'r_0342' 'O-1H-1' 'r_0343' 'O-1H-1' 'r_0344' 'H-2' 'r_0345' 'H-2' 'r_0357' 'H10' 'r_0358' 'H-10' 'r_0360' 'H-2' 'r_0361' 'H1' 'r_0363' 'H2' 'r_0364' 'H1' 'r_0365' 'H1' 'r_0441' 'H-1' 'r_0442' 'H-1' 'r_0446' 'H2' 'r_0447' 'H2' 'r_0449' 'H4' 'r_0450' 'H4' 'r_0454' 'H1' 'r_0455' 'H1' 'r_0457' 'H-1' 'r_0461' 'H-3' 'r_0465' 'H1' 'r_0466' 'H2' 'r_0467' 'H2' 'r_0477' 'H-1' 'r_0490' 'H-1' 'r_0499' 'H-2' 'r_0501' 'H2' 'r_0502' 'H2' 'r_0503' 'H2' 'r_0504' 'H1' 'r_0506' 'C4N2O3H6R1' 'r_0507' 'H1' 'r_0508' 'C-4N-2O-3H-5R-1' 'r_0509' 'H1' 'r_0518' 'H-1' 'r_0524' 'H1' 'r_0525' 'H1' 'r_0530' 'H1' 'r_0531' 'H-2' 'r_0534' 'H-2' 'r_0535' 'H-2' 'r_0545' 'H-1' 'r_0550' 'N-1H-1R-2' 'r_0551' 'N-1H-1R-2' 'r_0552' 'N-1H-1R-2' 'r_0555' 'H2' 'r_0558' 'H5' 'r_0559' 'H-5' 'r_0560' 'H-5' 'r_0571' 'H2' 'r_0572' 'H2' 'r_0573' 'H2' 'r_0574' 'H2' 'r_0575' 'H2' 'r_0616' 'H2' 'r_0617' 'H2' 'r_0618' 'H2' 'r_0619' 'H2' 'r_0620' 'H2' 'r_0621' 'H2' 'r_0622' 'H2' 'r_0623' 'H2' 'r_0624' 'H2' 'r_0625' 'H2' 'r_0646' 'H2' 'r_0647' 'H2' 'r_0648' 'H2' 'r_0649' 'H2' 'r_0650' 'H2' 'r_0651' 'H2' 'r_0652' 'H2' 'r_0653' 'H2' 'r_0654' 'H2' 'r_0655' 'H2' 'r_0672' 'H-1' 'r_0673' 'H-1' 'r_0681' 'H1' 'r_0682' 'H1' 'r_0683' 'H1' 'r_0687' 'O1' 'r_0690' 'H1' 'r_0695' 'H-3' 'r_0703' 'H-1' 'r_0704' 'H-1' 'r_0705' 'H-1' 'r_0706' 'H-1' 'r_0722' 'H3' 'r_0723' 'H2' 'r_0727' 'H-3' 'r_0728' 'H-3' 'r_0737' 'H1' 'r_0747' 'H1' 'r_0748' 'H1' 'r_0749' 'H1' 'r_0750' 'H1' 'r_0751' 'H1' 'r_0752' 'H1' 'r_0753' 'H1' 'r_0754' 'H1' 'r_0755' 'H1' 'r_0756' 'H1' 'r_0758' 'H2' 'r_0760' 'H1' 'r_0763' 'H4' 'r_0768' 'H3' 'r_0769' 'H3' 'r_0785' 'H-3' 'r_0797' 'H-1' 'r_0798' 'H-1' 'r_0799' 'H-1' 'r_0800' 'H-1' 'r_0802' 'H3' 'r_0803' 'H-1' 'r_0804' 'H1' 'r_0813' 'H-1' 'r_0831' 'H1' 'r_0832' 'H-1' 'r_0842' 'H-3' 'r_0855' 'H-1' 'r_0882' 'H-2' 'r_0883' 'N-1H-2R-2' 'r_0886' 'H-4' 'r_0888' 'H2' 'r_0890' 'H-1' 'r_0905' 'H3' 'r_0907' 'H-2' 'r_0911' 'H2' 'r_0912' 'H-2' 'r_0916' 'H2' 'r_0919' 'O1H1' 'r_0920' 'O1H1' 'r_0921' 'H1' 'r_0922' 'H1' 'r_0941' 'H-1' 'r_0967' 'H3' 'r_0968' 'H-1' 'r_0969' 'H-2' 'r_0970' 'N-1H-1R-2' 'r_0971' 'N-1H-2R-2' 'r_0972' 'N-1H-1R-2' 'r_0973' 'N-1H-2R-2' 'r_0974' 'N-1H-1R-2' 'r_0975' 'N-1H-1R-2' 'r_0976' 'N-1H-1R-2' 'r_0977' 'N-1H-1R-2' 'r_0978' 'N-1H-1R-2' 'r_0979' 'N-1H-1R-2' 'r_0982' 'H-2' 'r_0993' 'H-1' 'r_0998' 'H1' 'r_0999' 'H-1' 'r_1000' 'H1' 'r_1004' 'H2' 'r_1006' 'H-2' 'r_1027' 'H2' 'r_1029' 'H-1' 'r_1031' 'H-1' 'r_1032' 'H2' 'r_1033' 'H2' 'r_1034' 'H-2' 'r_1035' 'H2' 'r_1036' 'H-2' 'r_1037' 'N-1H-1R-2' 'r_1038' 'N1H1R2' 'r_1039' 'N1H1R2' 'r_1045' 'H-2' 'r_1049' 'H2' 'r_1069' 'H2' 'r_1076' 'H1' 'r_1078' 'H1' 'r_1095' 'H2' 'r_2112' 'O1H1' 'r_2113' 'O1' 'r_2116' 'H1' 'r_2126' 'O-1H-2' 'r_2147' 'C-10H-20R1' 'r_2154' 'H-4' 'r_2156' 'H-4' 'r_2157' 'H-4' 'r_2162' 'H-4' 'r_2168' 'H4' 'r_2172' 'C10H20' 'r_2176' 'H4' 'r_2177' 'H4' 'r_2179' 'C-10H-20' 'r_2209' 'H-4' 'r_2210' 'H-4' 'r_2211' 'H-4' 'r_2212' 'H-4' 'r_2213' 'H-4' 'r_2214' 'H-4' 'r_2215' 'H-4' 'r_2216' 'H-4' 'r_2217' 'H-4' 'r_2218' 'H-4' 'r_2232' 'H4' 'r_2233' 'H4' 'r_2238' 'H-4' 'r_2240' 'C10H20' 'r_2242' 'H-4' 'r_2245' 'H-4' 'r_2248' 'H-4' 'r_2249' 'H-4' 'r_2250' 'H-4' 'r_2258' 'C-10H-16' 'r_2260' 'C-2H-4' 'r_2268' 'H4' 'r_2271' 'H4' 'r_2275' 'H-4' 'r_2277' 'C2O1H2' 'r_2280' 'O1H-2' 'r_2281' 'O1H-2' 'r_2282' 'O1H-2' 'r_2286' 'H4' 'r_2289' 'O-1H2' 'r_2290' 'O-1H2' 'r_2292' 'O-1H2' 'r_2293' 'O-1H2' 'r_2294' 'O-1H2' 'r_2295' 'H4' 'r_2297' 'H4' 'r_2298' 'H4' 'r_2300' 'H4' 'r_2302' 'H4' 'r_2304' 'H-4' 'r_2308' 'H-2' 'r_2309' 'H-2' 'r_2310' 'H-2' 'r_2311' 'H-2' 'r_2312' 'H-2' 'r_2313' 'H-2' 'r_2315' 'C-14O-1H-28' 'r_2316' 'H-2' 'r_2317' 'H-2' 'r_2318' 'H-2' 'r_2319' 'H-2' 'r_2320' 'H-2' 'r_2321' 'H-2' 'r_2323' 'C-14O-1H-28' 'r_2326' 'H-2' 'r_2327' 'C14O1H26' 'r_2330' 'H-2' 'r_2331' 'C14O1H26' 'r_2332' 'H2' 'r_2344' 'H-2' 'r_2345' 'H2' 'r_2346' 'H2' 'r_2347' 'H2' 'r_2348' 'H2' 'r_2349' 'H2' 'r_2350' 'H2' 'r_2351' 'H2' 'r_2352' 'H-2' 'r_2353' 'H2' 'r_2354' 'H2' 'r_2355' 'H2' 'r_2356' 'H2' 'r_2357' 'H2' 'r_2358' 'H2' 'r_2359' 'H2' 'r_2360' 'H-2' 'r_2361' 'H2' 'r_2362' 'H2' 'r_2363' 'H2' 'r_2364' 'H2' 'r_2365' 'H2' 'r_2366' 'H2' 'r_2367' 'H2' 'r_2368' 'H2' 'r_2376' 'H2' 'r_2384' 'H2' 'r_2392' 'H2' 'r_2400' 'H2' 'r_2408' 'H2' 'r_2416' 'H2' 'r_2424' 'H2' 'r_2432' 'H-2' 'r_2438' 'H4' 'r_2440' 'H-2' 'r_2446' 'H1' 'r_2447' 'H1' 'r_2448' 'H1' 'r_2449' 'H1' 'r_2450' 'H1' 'r_2451' 'H1' 'r_2452' 'H-3' 'r_2453' 'H1' 'r_2454' 'H1' 'r_2455' 'H1' 'r_2456' 'H1' 'r_2457' 'H1' 'r_2458' 'H1' 'r_2459' 'H1' 'r_2460' 'H-3' 'r_2461' 'H1' 'r_2462' 'H-6' 'r_2463' 'H-6' 'r_2464' 'H1' 'r_2465' 'H1' 'r_2466' 'H1' 'r_2467' 'H1' 'r_2468' 'H1' 'r_2469' 'H1' 'r_2470' 'H1' 'r_2471' 'H1' 'r_2472' 'H1' 'r_2473' 'H1' 'r_2474' 'H1' 'r_2475' 'H1' 'r_2476' 'H1' 'r_2477' 'H1' 'r_2478' 'H1' 'r_2479' 'H1' 'r_2480' 'H1' 'r_2481' 'H1' 'r_2482' 'H1' 'r_2483' 'H1' 'r_2484' 'H1' 'r_2485' 'H1' 'r_2486' 'H1' 'r_2487' 'H1' 'r_2506' 'O1' 'r_2507' 'O1' 'r_2510' 'O1' 'r_2511' 'O1' 'r_2512' 'H2' 'r_2513' 'H-2' 'r_2514' 'H-2' 'r_2515' 'H-2' 'r_2516' 'H-2' 'r_2517' 'H-2' 'r_2518' 'H-2' 'r_2519' 'H-2' 'r_2520' 'H2' 'r_2528' 'H3' 'r_2529' 'H1' 'r_2530' 'O1H1' 'r_2531' 'O1H1' 'r_2532' 'H1' 'r_2533' 'H1' 'r_2534' 'O1H1' 'r_2535' 'O1H1' 'r_2536' 'C-2H-1' 'r_2537' 'C-2H-1' 'r_2538' 'C-2H1' 'r_2539' 'C-2H1' 'r_2540' 'C-2H1' 'r_2541' 'C-2H1' 'r_2542' 'C2H2' 'r_2543' 'C2H2' 'r_2544' 'C2' 'r_2545' 'C2' 'r_2546' 'C2' 'r_2547' 'C2' 'r_2548' 'H-1' 'r_2549' 'H1' 'r_2550' 'H-1' 'r_2551' 'H1' 'r_2552' 'H-1' 'r_2553' 'H1' 'r_2554' 'H-1' 'r_2555' 'H1' 'r_2556' 'H-1' 'r_2557' 'H1' 'r_2558' 'H-1' 'r_2559' 'H1' 'r_2560' 'H-1' 'r_2561' 'H1' 'r_2562' 'H-1' 'r_2563' 'H1' 'r_2564' 'H-1' 'r_2565' 'H1' 'r_2566' 'H-1' 'r_2567' 'H1' 'r_2568' 'H-1' 'r_2569' 'H1' 'r_2570' 'H-1' 'r_2571' 'H1' 'r_2572' 'H-1' 'r_2573' 'H1' 'r_2574' 'H-1' 'r_2575' 'H1' 'r_2576' 'H-1' 'r_2577' 'H1' 'r_2578' 'H-1' 'r_2579' 'H1' 'r_2580' 'H-1' 'r_2581' 'H1' 'r_2582' 'H-1' 'r_2583' 'H1' 'r_2584' 'H2' 'r_2586' 'H2' 'r_2588' 'H2' 'r_2590' 'H2' 'r_2592' 'H2' 'r_2594' 'H2' 'r_2596' 'H2' 'r_2598' 'H2' 'r_2600' 'H2' 'r_2602' 'H2' 'r_2603' 'H2' 'r_2604' 'H2' 'r_2605' 'H2' 'r_2606' 'H2' 'r_2607' 'H2' 'r_2608' 'H2' 'r_2609' 'H2' 'r_2610' 'H2' 'r_2611' 'H2' 'r_2612' 'H2' 'r_2613' 'H2' 'r_2614' 'H2' 'r_2615' 'H2' 'r_2616' 'H2' 'r_2617' 'H2' 'r_2618' 'H2' 'r_2619' 'H2' 'r_2620' 'H-3' 'r_2621' 'H-3' 'r_2622' 'O-1H-3' 'r_2623' 'O-1H-3' 'r_2624' 'H-3' 'r_2625' 'H-3' 'r_2626' 'O-1H-3' 'r_2627' 'O-1H-3' 'r_2628' 'H-1' 'r_2629' 'H-1' 'r_2630' 'O-1H-1' 'r_2631' 'O-1H-1' 'r_2632' 'H-1' 'r_2633' 'H-1' 'r_2634' 'O-1H-1' 'r_2635' 'O-1H-1' 'r_2636' 'H-3' 'r_2637' 'H-3' 'r_2638' 'O-1H-3' 'r_2639' 'O-1H-3' 'r_2640' 'H-3' 'r_2641' 'H-3' 'r_2642' 'O-1H-3' 'r_2643' 'O-1H-3' 'r_2644' 'H-1' 'r_2645' 'H-1' 'r_2646' 'O-1H-1' 'r_2647' 'O-1H-1' 'r_2648' 'H-1' 'r_2649' 'H-1' 'r_2650' 'O-1H-1' 'r_2651' 'O-1H-1' 'r_2652' 'H-3' 'r_2653' 'H-3' 'r_2654' 'O-1H-3' 'r_2655' 'O-1H-3' 'r_2656' 'H-3' 'r_2657' 'H-3' 'r_2658' 'O-1H-3' 'r_2659' 'O-1H-3' 'r_2660' 'H-1' 'r_2661' 'H-1' 'r_2662' 'O-1H-1' 'r_2663' 'O-1H-1' 'r_2664' 'H-1' 'r_2665' 'H-1' 'r_2666' 'O-1H-1' 'r_2667' 'O-1H-1' 'r_2668' 'H-3' 'r_2669' 'H-3' 'r_2670' 'O-1H-3' 'r_2671' 'O-1H-3' 'r_2672' 'H-3' 'r_2673' 'H-3' 'r_2674' 'O-1H-3' 'r_2675' 'O-1H-3' 'r_2676' 'H-1' 'r_2677' 'H-1' 'r_2678' 'O-1H-1' 'r_2679' 'O-1H-1' 'r_2680' 'H-1' 'r_2681' 'H-1' 'r_2682' 'O-1H-1' 'r_2683' 'O-1H-1' 'r_2684' 'H-3' 'r_2685' 'H-3' 'r_2686' 'O-1H-3' 'r_2687' 'O-1H-3' 'r_2688' 'H-3' 'r_2689' 'H-3' 'r_2690' 'O-1H-3' 'r_2691' 'O-1H-3' 'r_2692' 'H-1' 'r_2693' 'H-1' 'r_2694' 'O-1H-1' 'r_2695' 'O-1H-1' 'r_2696' 'H-1' 'r_2697' 'H-1' 'r_2698' 'O-1H-1' 'r_2699' 'O-1H-1' 'r_2700' 'H-3' 'r_2701' 'H-3' 'r_2702' 'O-1H-3' 'r_2703' 'O-1H-3' 'r_2704' 'H-3' 'r_2705' 'H-3' 'r_2706' 'O-1H-3' 'r_2707' 'O-1H-3' 'r_2708' 'H-1' 'r_2709' 'H-1' 'r_2710' 'O-1H-1' 'r_2711' 'O-1H-1' 'r_2712' 'H-1' 'r_2713' 'H-1' 'r_2714' 'O-1H-1' 'r_2715' 'O-1H-1' 'r_2716' 'H-1' 'r_2717' 'H-1' 'r_2718' 'O-1H-1' 'r_2719' 'O-1H-1' 'r_2720' 'H-1' 'r_2721' 'H-1' 'r_2722' 'O-1H-1' 'r_2723' 'O-1H-1' 'r_2724' 'H-1' 'r_2725' 'H-1' 'r_2726' 'O-1H-1' 'r_2727' 'O-1H-1' 'r_2728' 'H-1' 'r_2729' 'H-1' 'r_2730' 'O-1H-1' 'r_2731' 'O-1H-1' 'r_2732' 'H-1' 'r_2733' 'H-1' 'r_2734' 'O-1H-1' 'r_2735' 'O-1H-1' 'r_2736' 'H-1' 'r_2737' 'H-1' 'r_2738' 'O-1H-1' 'r_2739' 'O-1H-1' 'r_2740' 'H-1' 'r_2741' 'H-1' 'r_2742' 'O-1H-1' 'r_2743' 'O-1H-1' 'r_2744' 'H-1' 'r_2745' 'H-1' 'r_2746' 'O-1H-1' 'r_2747' 'O-1H-1' 'r_2748' 'H-1' 'r_2749' 'H-1' 'r_2750' 'O-1H-1' 'r_2751' 'O-1H-1' 'r_2752' 'H-1' 'r_2753' 'H-1' 'r_2754' 'O-1H-1' 'r_2755' 'O-1H-1' 'r_2756' 'H-1' 'r_2757' 'H-1' 'r_2758' 'O-1H-1' 'r_2759' 'O-1H-1' 'r_2760' 'H-1' 'r_2761' 'H-1' 'r_2762' 'O-1H-1' 'r_2763' 'O-1H-1' 'r_2764' 'H-1' 'r_2765' 'H-1' 'r_2766' 'O-1H-1' 'r_2767' 'O-1H-1' 'r_2768' 'H-1' 'r_2769' 'H-1' 'r_2770' 'O-1H-1' 'r_2771' 'O-1H-1' 'r_2772' 'H-1' 'r_2773' 'H-1' 'r_2774' 'O-1H-1' 'r_2775' 'O-1H-1' 'r_2776' 'H-1' 'r_2777' 'H-1' 'r_2778' 'O-1H-1' 'r_2779' 'O-1H-1' 'r_2780' 'H-1' 'r_2781' 'H-1' 'r_2782' 'O-1H-1' 'r_2783' 'O-1H-1' 'r_2784' 'H-1' 'r_2785' 'H-1' 'r_2786' 'O-1H-1' 'r_2787' 'O-1H-1' 'r_2788' 'H-1' 'r_2789' 'H-1' 'r_2790' 'O-1H-1' 'r_2791' 'O-1H-1' 'r_2792' 'H-1' 'r_2793' 'H-1' 'r_2794' 'O-1H-1' 'r_2795' 'O-1H-1' 'r_2796' 'H-1' 'r_2797' 'H-1' 'r_2798' 'O-1H-1' 'r_2799' 'O-1H-1' 'r_2800' 'H-1' 'r_2801' 'H-1' 'r_2802' 'O-1H-1' 'r_2803' 'O-1H-1' 'r_2804' 'H-1' 'r_2805' 'H-1' 'r_2806' 'O-1H-1' 'r_2807' 'O-1H-1' 'r_2808' 'H-1' 'r_2809' 'H-1' 'r_2810' 'O-1H-1' 'r_2811' 'O-1H-1' 'r_2820' 'H-2' 'r_2821' 'H-2' 'r_2822' 'H-2' 'r_2823' 'H-2' 'r_2824' 'H-2' 'r_2825' 'H-2' 'r_2826' 'H-2' 'r_2827' 'H-2' 'r_2828' 'H-2' 'r_2829' 'H-2' 'r_2830' 'H-2' 'r_2831' 'H-2' 'r_2832' 'H-2' 'r_2833' 'H-2' 'r_2834' 'H-2' 'r_2835' 'H-2' 'r_2836' 'H-2' 'r_2837' 'H-2' 'r_2838' 'H-2' 'r_2839' 'H-2' 'r_2840' 'H-2' 'r_2841' 'H-2' 'r_2842' 'H-2' 'r_2843' 'H-2' 'r_2844' 'H-2' 'r_2845' 'H-2' 'r_2846' 'H-2' 'r_2847' 'H-2' 'r_2848' 'H-2' 'r_2849' 'H-2' 'r_2850' 'H-2' 'r_2851' 'H-2' 'r_2852' 'H-2' 'r_2853' 'H-2' 'r_2854' 'H-2' 'r_2855' 'H-2' 'r_2856' 'H-2' 'r_2857' 'H-2' 'r_2858' 'H-2' 'r_2859' 'H-2' 'r_2860' 'H-2' 'r_2861' 'H-2' 'r_2862' 'H-2' 'r_2863' 'H-2' 'r_2864' 'H-2' 'r_2865' 'H-2' 'r_2866' 'H-2' 'r_2867' 'H-2' 'r_2868' 'H-2' 'r_2869' 'H-2' 'r_2870' 'H-2' 'r_2871' 'H-2' 'r_2872' 'H-2' 'r_2873' 'H-2' 'r_2874' 'H-2' 'r_2875' 'H-2' 'r_2876' 'H-2' 'r_2877' 'H-2' 'r_2878' 'H-2' 'r_2879' 'H-2' 'r_2880' 'H-2' 'r_2881' 'H-2' 'r_2882' 'H-2' 'r_2883' 'H-2' 'r_2884' 'H2' 'r_2885' 'H2' 'r_2886' 'H2' 'r_2887' 'H2' 'r_2888' 'H2' 'r_2889' 'H2' 'r_2890' 'H2' 'r_2891' 'H2' 'r_2948' 'H1' 'r_2949' 'H1' 'r_2950' 'O-1H1' 'r_2951' 'O-1H1' 'r_2952' 'H1' 'r_2953' 'H1' 'r_2954' 'O-1H1' 'r_2955' 'O-1H1' 'r_2956' 'H-1' 'r_2957' 'H-1' 'r_2958' 'O-1H-1' 'r_2959' 'O-1H-1' 'r_2960' 'H-1' 'r_2961' 'H-1' 'r_2962' 'O-1H-1' 'r_2963' 'O-1H-1' 'r_2964' 'H-1' 'r_2965' 'H-1' 'r_2966' 'O-1H-1' 'r_2967' 'O-1H-1' 'r_2968' 'H-1' 'r_2969' 'H-1' 'r_2970' 'O-1H-1' 'r_2971' 'O-1H-1' 'r_2972' 'H-1' 'r_2973' 'H-1' 'r_2974' 'O-1H-1' 'r_2975' 'O-1H-1' 'r_2976' 'H-1' 'r_2977' 'H-1' 'r_2978' 'O-1H-1' 'r_2979' 'O-1H-1' 'r_2980' 'H-1' 'r_2981' 'H-1' 'r_2982' 'O-1H-1' 'r_2983' 'O-1H-1' 'r_2984' 'H-1' 'r_2985' 'H-1' 'r_2986' 'O-1H-1' 'r_2987' 'O-1H-1' 'r_2988' 'H-1' 'r_2989' 'H-1' 'r_2990' 'O-1H-1' 'r_2991' 'O-1H-1' 'r_2992' 'H-1' 'r_2993' 'H-1' 'r_2994' 'O-1H-1' 'r_2995' 'O-1H-1' 'r_2996' 'H-1' 'r_2997' 'H-1' 'r_2998' 'O-1H-1' 'r_2999' 'O-1H-1' 'r_3000' 'H-1' 'r_3001' 'H-1' 'r_3002' 'O-1H-1' 'r_3003' 'O-1H-1' 'r_3004' 'H-1' 'r_3005' 'H-1' 'r_3006' 'O-1H-1' 'r_3007' 'O-1H-1' 'r_3008' 'H-1' 'r_3009' 'H-1' 'r_3010' 'O-1H-1' 'r_3011' 'O-1H-1' 'r_3022' 'H-1' 'r_3023' 'H-1' 'r_3024' 'O-1H-1' 'r_3025' 'O-1H-1' 'r_3026' 'H-1' 'r_3027' 'H-1' 'r_3028' 'O-1H-1' 'r_3029' 'O-1H-1' 'r_3030' 'H1' 'r_3031' 'H1' 'r_3032' 'H1' 'r_3033' 'H1' 'r_3034' 'H-1' 'r_3035' 'H-1' 'r_3036' 'O-1H-1' 'r_3037' 'O-1H-1' 'r_3038' 'H-1' 'r_3039' 'H-1' 'r_3040' 'O-1H-1' 'r_3041' 'O-1H-1' 'r_3042' 'H1' 'r_3043' 'H1' 'r_3044' 'H1' 'r_3045' 'H1' 'r_3078' 'H1' 'r_3079' 'H1' 'r_3080' 'H1' 'r_3081' 'H1' 'r_3082' 'H3' 'r_3083' 'H5' 'r_3084' 'H5' 'r_3085' 'H5' 'r_3086' 'H5' 'r_3087' 'H5' 'r_3088' 'H5' 'r_3089' 'H5' 'r_3090' 'H3' 'r_3091' 'H5' 'r_3092' 'H5' 'r_3093' 'H5' 'r_3094' 'H5' 'r_3095' 'H5' 'r_3096' 'H5' 'r_3097' 'H5' 'r_3098' 'H-1' 'r_3099' 'H1' 'r_3100' 'H1' 'r_3101' 'H1' 'r_3102' 'H1' 'r_3103' 'H1' 'r_3105' 'H-2' 'r_3106' 'O-1H-2' 'r_3107' 'O-1H-2' 'r_3108' 'H-2' 'r_3109' 'H-2' 'r_3110' 'O-1H-2' 'r_3111' 'O-1H-2' 'r_3112' 'H2' 'r_3113' 'H2' 'r_3114' 'H2' 'r_3115' 'H2' 'r_3116' 'H2' 'r_3117' 'H2' 'r_3118' 'H2' 'r_3119' 'H2' 'r_3120' 'H2' 'r_3121' 'H2' 'r_3122' 'H2' 'r_3123' 'H2' 'r_3124' 'H2' 'r_3125' 'H2' 'r_3126' 'H2' 'r_3127' 'H2' 'r_3128' 'H2' 'r_3129' 'H2' 'r_3130' 'H2' 'r_3131' 'H2' 'r_3132' 'H2' 'r_3133' 'H2' 'r_3134' 'H2' 'r_3135' 'H2' 'r_3136' 'H2' 'r_3137' 'H2' 'r_3138' 'H2' 'r_3139' 'H2' 'r_3140' 'H2' 'r_3141' 'H2' 'r_3142' 'H2' 'r_3143' 'H2' 'r_3144' 'H2' 'r_3145' 'H2' 'r_3146' 'H2' 'r_3147' 'H2' 'r_3148' 'H2' 'r_3149' 'H2' 'r_3150' 'H2' 'r_3151' 'H2' 'r_3152' 'H2' 'r_3153' 'H2' 'r_3154' 'H2' 'r_3155' 'H2' 'r_3156' 'H2' 'r_3157' 'H2' 'r_3158' 'H2' 'r_3159' 'H2' 'r_3160' 'H2' 'r_3161' 'H2' 'r_3162' 'H2' 'r_3163' 'H2' 'r_3164' 'H2' 'r_3165' 'H2' 'r_3166' 'H2' 'r_3167' 'H2' 'r_3168' 'H2' 'r_3169' 'H2' 'r_3170' 'H2' 'r_3171' 'H2' 'r_3172' 'H2' 'r_3173' 'H2' 'r_3174' 'H2' 'r_3175' 'H2' 'r_3176' 'H2' 'r_3177' 'H2' 'r_3178' 'H2' 'r_3179' 'H2' 'r_3180' 'H2' 'r_3181' 'H2' 'r_3182' 'H2' 'r_3183' 'H2' 'r_3184' 'H2' 'r_3185' 'H2' 'r_3186' 'H2' 'r_3187' 'H2' 'r_3188' 'H2' 'r_3189' 'H2' 'r_3190' 'H2' 'r_3191' 'H2' 'r_3192' 'H2' 'r_3193' 'H2' 'r_3194' 'H2' 'r_3195' 'H2' 'r_3196' 'H2' 'r_3197' 'H2' 'r_3198' 'H2' 'r_3199' 'H2' 'r_3200' 'H2' 'r_3201' 'H2' 'r_3202' 'H2' 'r_3203' 'H2' 'r_3204' 'H2' 'r_3205' 'H2' 'r_3206' 'H2' 'r_3207' 'H2' 'r_3208' 'H2' 'r_3209' 'H2' 'r_3210' 'H2' 'r_3211' 'H2' 'r_3212' 'H2' 'r_3213' 'H2' 'r_3214' 'H2' 'r_3215' 'H2' 'r_3216' 'H2' 'r_3217' 'H2' 'r_3218' 'H2' 'r_3219' 'H2' 'r_3220' 'H2' 'r_3221' 'H2' 'r_3222' 'H2' 'r_3223' 'H2' 'r_3224' 'H3' 'r_3225' 'H1' 'r_3226' 'H1' 'r_3227' 'H1' 'r_3228' 'H1' 'r_3229' 'H1' 'r_3230' 'H1' 'r_3231' 'H1' 'r_3232' 'H3' 'r_3233' 'H1' 'r_3234' 'H1' 'r_3235' 'H1' 'r_3236' 'H1' 'r_3237' 'H1' 'r_3238' 'H1' 'r_3239' 'H1' 'r_3240' 'H2' 'r_3241' 'H2' 'r_3242' 'H2' 'r_3243' 'H2' 'r_3244' 'H2' 'r_3245' 'H2' 'r_3246' 'H2' 'r_3247' 'H2' 'r_3248' 'H2' 'r_3249' 'H2' 'r_3250' 'H2' 'r_3251' 'H2' 'r_3264' 'H-2' 'r_3265' 'H-2' 'r_3266' 'H-2' 'r_3267' 'H-2' 'r_3296' 'H2' 'r_3316' 'H-1' 'r_3317' 'H-1' 'r_3318' 'O-1H-1' 'r_3319' 'O-1H-1' 'r_3320' 'H-1' 'r_3321' 'H-1' 'r_3322' 'O-1H-1' 'r_3323' 'O-1H-1' 'r_4042' 'O-1H-2' 'r_3348' 'H-2' 'r_3356' 'H-2' 'r_3364' 'H-2' 'r_3372' 'H-2' 'r_3380' 'H-2' 'r_3388' 'H-2' 'r_3396' 'H-2' 'r_3404' 'H-2' 'r_3412' 'H-2' 'r_3420' 'H-2' 'r_3428' 'H-2' 'r_3436' 'H-2' 'r_3444' 'H-2' 'r_3452' 'H-2' 'r_3460' 'H-2' 'r_3468' 'H-2' 'r_3476' 'H-2' 'r_3484' 'H-2' 'r_3492' 'H-2' 'r_3500' 'H-2' 'r_1449' 'C28.5703N0.089736O1.5911P0.089736H57.1406' 'r_1450' 'C28.9353N0.061683O1.2545P0.061683H57.8705' 'r_1451' 'C28.4743N0.073737O2.4311P0.073737H56.9486' 'r_1452' 'C28.8393N0.045683O2.0945P0.045683H57.6785' 'r_1453' 'C28.6663N0.10574O0.75111P0.10574H57.3325' 'r_1454' 'C29.0313N0.077682O0.41446P0.077682H58.0625' 'r_1455' 'C28.5703N0.089736O1.5911P0.089736H57.1406' 'r_1456' 'C28.9353N0.061683O1.2545P0.061683H57.8705' 'r_1457' 'C28.3783N0.057738O3.2711P0.057738H56.7566' 'r_1458' 'C28.7433N0.029684O2.9345P0.029684H57.4866' 'r_1479' 'C22.6583N-0.29853O-7.1724P-0.59706H46.2123' 'r_1480' 'C22.6867N-0.32658O-7.8738P-0.65317H46.3531' 'r_1481' 'C22.3704N-0.31453O-6.5404P-0.62906H45.6843' 'r_1482' 'C22.3987N-0.34258O-7.2417P-0.68516H45.8251' 'r_1483' 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'r_1586' 'C5O5H4' 'r_1589' 'C8O1H10' 'r_1598' 'C5O1H10' 'r_1603' 'H1' 'r_1604' 'C7N1O2H6' 'r_1617' 'H2' 'r_1621' 'C5N1O3H9' 'r_1625' 'C20N7O7H21' 'r_1627' 'C9N2O2H19' 'r_1629' 'C9N1O3H17' 'r_1630' 'C5N4O2H4' 'r_1631' 'C2O1H4' 'r_1634' 'C2O2H3' 'r_1639' 'C5N5H5' 'r_1641' 'C10N5O10P2H11' 'r_1643' 'C10N5O4H13' 'r_1648' 'C4N4O4H7' 'r_1649' 'C4N4O3H6' 'r_1650' 'C12O11H22' 'r_1651' 'C6N1O8P1H14' 'r_1654' 'N1H4' 'r_1663' 'C1O3H1' 'r_1671' 'C10N2O3S1H15' 'r_1672' 'C1O2' 'r_1683' 'C5N1O1H14' 'r_1687' 'C6O7H5' 'r_1690' 'H-2' 'r_1702' 'C9N3O5H13' 'r_1705' 'C4N3O1H5' 'r_1706' 'C5O5H10' 'r_1709' 'C6O6H12' 'r_1710' 'C6O6H12' 'r_1711' 'C6O7H9' 'r_1712' 'C6O6H14' 'r_1714' 'C6O6H12' 'r_1715' 'C6O6H12' 'r_1716' 'C5O5H10' 'r_1718' 'C5O5H10' 'r_1725' 'H-3' 'r_1727' 'C10O2H19' 'r_1730' 'C9N3O4H13' 'r_1749' 'C10N2O14P3H14' 'r_1753' 'C28O1H46' 'r_1757' 'C28O1H44' 'r_1761' 'C2O1H6' 'r_1764' 'C2N1O1H8' 'r_1765' 'C4O2H8' 'r_1788' 'C28O1H46' 'r_1791' 'C17N4O9P1H18' 'r_1792' 'C19N7O6H17' 'r_1793' 'C1O2H1' 'r_1797' 'H-2' 'r_1798' 'C4O4H2' 'r_1800' 'C4N1O2H9' 'r_1806' 'C20N6O12S2H30' 'r_1807' 'C10N3O6S1H16' 'r_1808' 'C3O3H8' 'r_1810' 'C2N1O2H5' 'r_1814' 'C2O2H4' 'r_1815' 'C2O3H1' 'r_1818' 'C5N5O1H5' 'r_1820' 'C10N5O5H13' 'r_1832' 'H1' 'r_1834' 'C16O1H32' 'r_1841' 'C5N4O1H4' 'r_1843' 'C10N1O1H9' 'r_1847' 'C10N4O5H12' 'r_1861' 'Fe1' 'r_1862' 'C7O2H14' 'r_1865' 'C5O1H12' 'r_1866' 'C4O1H10' 'r_1867' 'C6O2H12' 'r_1870' 'C4O1H8' 'r_1873' 'C3N1O2H7' 'r_1875' 'C5O5H12' 'r_1878' 'C5O5H10' 'r_1879' 'C6N4O2H15' 'r_1880' 'C4N2O3H8' 'r_1881' 'C4N1O4H6' 'r_1883' 'C3N1O2S1H7' 'r_1886' 'C6O6H14' 'r_1889' 'C5N1O4H8' 'r_1891' 'C5N2O3H10' 'r_1893' 'C6N3O2H9' 'r_1896' 'C4N1O3H9' 'r_1897' 'C6N1O2H13' 'r_1899' 'C6N1O2H13' 'r_1900' 'C6N2O2H15' 'r_1902' 'C5N1O2S1H11' 'r_1903' 'C9N1O2H11' 'r_1904' 'C5N1O2H9' 'r_1906' 'C3N1O3H7' 'r_1909' 'C6O6H12' 'r_1911' 'C4N1O3H9' 'r_1912' 'C11N2O2H12' 'r_1913' 'C9N1O3H11' 'r_1914' 'C5N1O2H11' 'r_1915' 'C30O1H50' 'r_1916' 'C12O2H23' 'r_1931' 'C12O11H22' 'r_1947' 'C6O6H12' 'r_1952' 'C20N2O8H20' 'r_1967' 'C6N1O2H4' 'r_1968' 'C11N2O8P1H14' 'r_1975' 'H1' 'r_1984' 'C8O2H15' 'r_1987' 'C5N2O2H13' 'r_1989' 'C4O5H2' 'r_1992' 'O2' 'r_1993' 'C16O2H31' 'r_1994' 'C16O2H29' 'r_1999' 'C6O6H8' 'r_2000' 'C10O2H12' 'r_2001' 'C8O1H8' 'r_2005' 'O4P1H1' 'r_2020' 'K1' 'r_2024' 'C4N2H14' 'r_2028' 'C8N1O3H11' 'r_2033' 'C3O3H3' 'r_2038' 'C17N4O6H19' 'r_2043' 'C15N6O5S1H23' 'r_2044' 'C6N1O2S1H14' 'r_2046' 'C8N1O6P1H20' 'r_2049' 'Na1' 'r_2051' 'C7N3H22' 'r_2052' 'C10N4H30' 'r_2055' 'C18O2H35' 'r_2056' 'C4O4H4' 'r_2058' 'C12O11H22' 'r_2060' 'O4S1' 'r_2061' 'O3S1H1' 'r_2062' 'C2N1O3S1H7' 'r_2064' 'H2' 'r_2066' 'C12N4O7S1P2H18' 'r_2067' 'C12N4O1S1H17' 'r_2068' 'C12N4O4S1P1H18' 'r_2070' 'H2' 'r_2073' 'C10N2O5H14' 'r_2074' 'H-2' 'r_2083' 'C10N1O1H11' 'r_2090' 'C4N2O2H4' 'r_2091' 'C1N2O1H4' 'r_2092' 'C9N2O6H12' 'r_2100' 'O1H2' 'r_2102' 'C10N4O6H12' 'r_2104' 'C5O5H12' 'r_2106' 'C27O1H44' 'r_2134' 'C29O1H48' 'r_2137' 'C28O1H42' 'r_2187' 'C4O2H7' 'r_2188' 'C6O2H11' 'r_2189' 'C18O2H33' 'r_2193' 'C14O2H27' 'r_2812' 'H1' 'r_2813' 'H1' 'r_2814' 'H1' 'r_2815' 'H1' 'r_2816' 'O1H1' 'r_2817' 'O1H1' 'r_2818' 'O1H1' 'r_2819' 'O1H1' 'r_3332' 'H-3' 'r_3333' 'H-1' 'r_3334' 'H-1' 'r_3335' 'H-1' 'r_3336' 'H-1' 'r_3337' 'H-1' 'r_3338' 'H-1' 'r_3339' 'H-1' 'r_3340' 'H-3' 'r_3341' 'H-1' 'r_3342' 'H-1' 'r_3343' 'H-1' 'r_3344' 'H-1' 'r_3345' 'H-1' 'r_3346' 'H-1' 'r_3347' 'H-1' 'r_4043' 'C18O16H32' 'r_4044' 'C12O11H22' 'r_4066' 'C28.0319N0.34786O0.38946H56.4116' 'r_4067' 'C28.5652N0.3198O0.27725H57.4502' 'r_4068' 'C28.0319N0.33186O1.3575H56.3956' 'r_4069' 'C28.5652N0.3038O1.2452H57.4342' 'r_4070' 'C28.0319N0.33186O1.3575H56.3956' 'r_4071' 'C28.5652N0.3038O1.2452H57.4342' 'r_4072' 'C28.0319N0.31586O2.3255H56.3796' 'r_4073' 'C28.5652N0.28781O2.2133H57.4182' 'r_4074' 'C28.0319N0.29986O3.2935H56.3636' 'r_4075' 'C28.5652N0.27181O3.1813H57.4022' 'r_4076' 'C12.8793N0.68249O2.431H27.4886' 'r_4077' 'C12.8793N0.60251O4.2386P0.60251H28.5661' 'r_4078' 'C12.8793N0.69748O1.431H28.5485' 'r_4079' 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'r_4104' 'C44.4864O2.79P-0.7037H89.3978' 'r_4105' 'C44.5549O2.8303P-0.69564H86.0276' 'r_4106' 'C45.2161O2.4814P-0.75981H90.9694' 'r_4107' 'C45.2887O2.5217P-0.75175H87.6634' 'r_4108' 'C45.2201O2.4814P-0.75981H91.0336' 'r_4109' 'C45.2887O2.5217P-0.75175H87.6634' 'r_4110' 'C44.5368O2.8121P-0.69967H87.9994' 'r_4111' 'C44.6053O2.8525P-0.69161H84.6292' 'r_4112' 'C45.2665O2.5035P-0.75578H89.571' 'r_4113' 'C45.3391O2.5439P-0.74772H86.2649' 'r_4114' 'C45.2705O2.5035P-0.75578H89.6352' 'r_4115' 'C45.3391O2.5439P-0.74772H86.2649' 'r_4116' 'C45.2161O2.4814P-0.75981H90.9694' 'r_4117' 'C45.2846O2.5217P-0.75175H87.5992' 'r_4118' 'C45.9458O2.1728P-0.81592H92.541' 'r_4119' 'C46.0183O2.2131P-0.80786H89.235' 'r_4120' 'C45.9498O2.1728P-0.81592H92.6052' 'r_4121' 'C46.0183O2.2131P-0.80786H89.235' 'r_4122' 'C45.2705O2.5035P-0.75578H89.6352' 'r_4123' 'C45.3391O2.5439P-0.74772H86.2649' 'r_4124' 'C46.0002O2.195P-0.81189H91.2068' 'r_4125' 'C46.0728O2.2353P-0.80382H87.9007' 'r_4126' 'C46.0042O2.195P-0.81189H91.2709' 'r_4127' 'C46.0728O2.2353P-0.80382H87.9007' 'r_4128' 'C45.2201O2.4814P-0.75981H91.0336' 'r_4129' 'C45.2887O2.5217P-0.75175H87.6634' 'r_4130' 'C45.9498O2.1728P-0.81592H92.6052' 'r_4131' 'C46.0224O2.2131P-0.80786H89.2992' 'r_4132' 'C45.9538O2.1728P-0.81592H92.6694' 'r_4133' 'C46.0224O2.2131P-0.80786H89.2992' 'r_4134' 'C45.2705O2.5035P-0.75578H89.6352' 'r_4135' 'C45.3391O2.5439P-0.74772H86.2649' 'r_4136' 'C46.0002O2.195P-0.81189H91.2068' 'r_4137' 'C46.0728O2.2353P-0.80382H87.9007' 'r_4138' 'C46.0042O2.195P-0.81189H91.2709' 'r_4139' 'C46.0728O2.2353P-0.80382H87.9007' 'r_4140' 'C46.0042O2.195P-0.81189H91.2709' 'r_4141' 'C46.0728O2.2353P-0.80382H87.9007' 'r_4142' 'C46.7339O1.8864P-0.86799H92.8425' 'r_4143' 'C46.8065O1.9267P-0.85993H89.5365' 'r_4144' 'C46.738O1.8864P-0.86799H92.9067' 'r_4145' 'C46.8065O1.9267P-0.85993H89.5365' 'r_4146' 'C46.0224O2.2131P-0.80786H89.2992' 'r_4147' 'C46.0728O2.2353P-0.80382H87.9007' 'r_4148' 'C46.7521O1.9045P-0.86396H90.8708' 'r_4149' 'C46.8065O1.9267P-0.85993H89.5365' 'r_4150' 'C46.7561O1.9045P-0.86396H90.9349' 'r_4151' 'C46.8065O1.9267P-0.85993H89.5365' 'r_4170' 'R-1' 'r_4186' 'N1H1R2' 'r_4202' 'N1H1R2' 'r_4219' 'O1' 'r_4235' 'H-1' 'r_4245' 'H-2' 'r_4250' 'H-1R1' 'r_4253' 'H-2R1' 'r_4267' 'H1' 'r_4268' 'H-1' 'r_4271' 'O8H16R1' 'r_4279' 'H4' 'r_4286' 'H-2' 'r_4303' 'H1' 'r_4304' 'H1' 'r_4313' 'H-1' 'r_4320' 'H-2R1' 'r_4321' 'H-2R1' 'r_4328' 'H2R-1' 'r_4442' 'C2N1S1H8' 'r_4453' 'H-2' 'r_4456' 'H-2' 'r_4459' 'H-2' 'r_4465' 'H-2' 'r_4467' 'H1' 'r_4494' 'C1O1H4' 'r_4495' 'H2' 'r_4496' 'C5N2O3H10' 'r_4497' 'C6O8H3' 'r_4498' 'C12O11H22' 'r_4499' 'C6O7H9' 'r_4500' 'C6O6H12' 'r_4501' 'C12O11H22' 'r_4502' 'C6O9P1H11' 'r_4503' 'C18O16H32' 'r_4504' 'C6O9P1H11' 'r_4505' 'C7O6H14' 'r_4506' 'C6N1O5H14' 'r_4507' 'C3O3H6' 'r_4508' 'C8N3O4H15' 'r_4509' 'C9N2O3H18' 'r_4510' 'C7N3O4H13' 'r_4511' 'C9N4O3H14' 'r_4512' 'C6N3O4H11' 'r_4513' 'C8N2O5H13' 'r_4514' 'C7N2O3S1H14' 'r_4515' 'C7N2O5H11' 'r_4516' 'C7N2O5H11' 'r_4517' 'C7N2O4H14' 'r_4518' 'C8N2O3S1H16' 'r_4519' 'C6N3O3H13' 'r_4520' 'C4N1O2H9' 'r_4521' 'C5N1O4P1H13' 'r_4522' 'C3O6P1H7' 'r_4523' 'C3O7P1H4' 'r_4524' 'C10N5O8P1H12' 'r_4525' 'C3N1O6P1H6' 'r_4526' 'C3N1O6P1H6' 'r_4527' 'O7P2H1' 'r_4528' 'O10P3' 'r_4529' 'C3O6P1H2' 'r_4530' 'C6N4O5P1H14' 'r_4531' 'C1N1O5P1H2' 'r_4532' 'C2N1O4P1H7' 'r_4533' 'C2N1O3S1P1H7' 'r_4534' 'C10N5O8P1H12' 'r_4535' 'C3O6P1H7' 'r_4536' 'C10N5O8P1H12' 'r_4537' 'C2O6P1H2' 'r_4538' 'C6O10P1H10' 'r_4539' 'C6O9P1H11' 'r_4540' 'C10N5O7P1H11' 'r_4541' 'C9N1O6P1H10' 'r_4542' 'C4N1O6P1H8' 'r_4543' 'C3O7P1H4' 'r_4544' 'C10N5O7P1H12' 'r_4545' 'C10N5O7P1H12' 'r_4546' 'C10N5O6P1H11' 'r_4547' 'C6O9P1H11' 'r_4548' 'C10N5O7P1H12' 'r_4549' 'C7N1O3S1H12' 'r_4550' 'C5N1O3S1H11' 'r_4551' 'C3N1O4S1H6' 'r_4552' 'C5N1O3S1H8' 'r_4553' 'C3N1O5S1H6' 'r_4554' 'C2O4S1H5' 'r_4555' 'C4O3H5' 'r_4556' 'C7N1O5H9' 'r_4557' 'C9N2O9P1H11' 'r_4558' 'C9N3O8P1H12' 'r_4559' 'C10N2O8P1H13' 'r_4560' 'C10N2O8P1H13' 'r_4561' 'C9N3O8P1H12' 'r_4562' 'C9N2O9P1H11' 'r_4563' 'C9N2O9P1H11' 'r_4564' 'C9N3O7P1H11' 'r_4565' 'C9N2O8P1H10' 'r_4567' 'O-1H-2' 'r_4568' 'O-1' 'r_4571' 'C-21N-7O-15S-1P-3H-34' 'r_4577' 'O-1' 'r_4593' 'Cl1' 'r_4594' 'Cu1' 'r_4595' 'Mn1' 'r_4596' 'Zn1' 'r_4597' 'Mg1' 'r_4600' 'Ca1' ```

I hereby confirm that I have:

edkerk commented 4 years ago

@eiden309 is systematically correcting mass- and charge balancing reactions by correcting metabolite formulae and charges, and correcting reaction stoichiometries, primarily through manual curation.

BenjaSanchez commented 4 years ago

update: after merging #222, the remaining unbalanced reactions are:

model.rxns Imbalance issue(s) to check Charge difference Elemental difference
r_0013 checkMetCharge 4 []
r_0229 checkMetCharge 2 []
r_0365 checkMetCharge -1 []
r_0438 checkMetChargeAndFormula -0.633 H0.633
r_0439 checkMetChargeAndFormula 1.266 H-1.266
r_0532 checkMetCharge -2 []
r_1603 checkMetFormula [] H-2
r_2070 checkMetCharge -2 []
r_2071 checkMetCharge -2 []
r_4170 checkMetFormula [] R-1
r_4250 checkMetFormula [] R1
r_4253 checkMetFormula [] R1
r_4271 checkMetFormula [] R1
r_4320 checkMetChargeAndFormula 2 R1
r_4321 checkMetChargeAndFormula -2 R1
r_4328 checkMetFormula [] R-1
r_4568 checkMetFormula [] O-1