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OE

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OE+AT_RDKIT

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OE

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OE

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OE+AT_RDKIT

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OE

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OE+AT_RDKIT

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OE+AT_RDKIT

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OE+AT_RDKIT

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OE

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AT_RDKIT

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AT_RDKIT

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AT_RDKIT

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[H:4515][c:392]1[c:401]([c:413]([c:426]([c:434]([c:445]1[H:4916])[H:4811])[O:389][c:18]2[c:19C:8]([cH:20]([c:21]([c:16]([c:17]212])([H:3213])[O:15][C:147]([H:3017])([H:3118])[CH:1319]()[H:2810])([H:29]14]

AT_RDKIT (2021.03.1)

Using rdkit=2020.09.3 resolves this issue, so there must be a difference in the conformer generation which is causing the difference in fragments for this tyk2 series.

Image AddedImage Added

[H:23][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[H:25])[Cl:7])[C:8](=[O:9])[N:10]([H:26])[c:11]2[c:12]([c:13]([n:14][c:15]([c:16]2[H:29])[N:17]([H:30])[C:18](=[O:19])[C:20]([H:22])([H:31])[O:33][H:32])[H:28])[H:27])[Cl:21])[H:24]

Image Added

[H:15][c:4]1[c:1]([c:3]([n:8][c:5]([c:2]1[H:11])[N:9]([H:12])[C:6](=[O:10])[C:7]([H:16])([H:17])[H:18])[H:14])[H:13]

AT_RDKIT

Image AddedImage Added

[H:21][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[H:23])[Cl:7])[C:8](=[O:9])[N:10]([H:24])[c:11]2[c:12]([c:13]([n:14][c:15]([c:16]2[H:27])[N:17]([H:28])[C:18](=[O:19])[C:30]3([C:31]([C:32]([C:33]([C:34]3([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])[H:29])[H:26])[H:25])[Cl:20])[H:22]

Image Added

[H:19][c:4]1[c:1]([c:3]([n:12][c:5]([c:2]1[H:15])[N:13]([H:16])[C:6](=[O:14])[C:11]2([C:9]([C:7]([C:8]([C:10]2([H:26])[H:27])([H:22])[H:23])([H:20])[H:21])([H:24])[H:25])[H:28])[H:18])[H:17]

AT_RDKIT

Image AddedImage Added

[H:44][c:38]1[c:39]([c:40]([c:41]([c:42]([c:43]1[H:48])[H:47])[c:19]2[c:20]([c:21]([c:16]([c:17]([c:18]2[H:37])[H:32])[O:15][C:14]([H:30])([H:31])[C:13]([H:28])([H:29])[C:12]([H:26])([H:27])[C:11]3=[C:4]([N:34]([c:5]4[c:10]3[c:9]([c:8]([c:7]([c:6]4[H:22])[H:23])[H:24])[H:25])[H:35])[C:2](=[O:1])[O-:3])[H:33])[H:36])[H:3746])[H:47])[H:4645]

AT_RDKIT

Image RemovedImage Added

[H:23][c:1]1[c:2]([c:3]([c:4](16][c:5]([c:6]1[H:25])[Cl:7])[C:8](=[O:9])[N:10]([H:26])[c:11]2[c:121]([c:133]([nc:146]([c:154]([c:162]21[H:2915])[N:17]([H:3011])[C:18](=[O:199])[C:208]([H:2212])([H:3113])[OC:337]([H:3217])([H:2818])[H:2719])[ClH:2110])[H:2414]

AT_RDKIT

Image RemovedImage AddedImage Added

[H:2127][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[H:2329])[Cl:7])[C:8](=[O:9])[N:10]([H:2430])[c:11]2[c:12]([c:13]([n:14][c:15]([c:16]2[H:2733])[N:17]([H:2834])[C:18](=[O:19])[C:3020]3([C:31]([C:32]([C:33]([C:34]3([H:41])[H:42])([H:39])[H:40]):22]([C:21]3([H:3735])[H:3836])([H:3523])[H:3626])[H:2925])[H:2632])[H:2531])[Cl:2024])[H:2228]

AT_RDKIT

Image Removed

Image Added

[H:4417][c:384]1[c:391]([c:403]([cn:4110]([c:425]([c:432]1[H:4813])[N:11]([H:47:14])[C:6](=[O:12])[cC:199]2([cC:207]([cC:218]2([cH:1620]()[cH:1721])([cH:18]2])[H:19])[H:3722])[H:3216])[OH:15][C:14]([H:30])([H:31])[C:13]([H:28])([H:29])[C:12]([H:26])([H:27

AT_RDKIT

Image AddedImage Added

[H:23][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[H:25])[Cl:7])[C:118]3(=[CO:49]()[N:3410]([cH:526]4)[c:1011]32[c:912]([c:813]([cn:714]([c:615]4([Hc:2216])2[H:2329])[HN:24])[H:25])17]([H:3530])[C:218](=[O:119])[O-C:320])([H:3322])([H:3631])[HC:4633])3([HC:45]

AT_RDKIT

Image Removed

[H:27][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[H:29])[Cl:7])[C:8](=[O:9])[N:10]([H:30])[c:11]2[c:12]([c:13]([n:14][c:15]([c:16]2[H:33])[N:17]([H:34])[C:1834]([C:35]3([H:38])[H:39])([H:36])[H:37])[H:32])[H:28])[H:27])[Cl:21])[H:24]

Image Added

[H:21][c:4]1[c:1]([c:3]([n:11][c:5]([c:2]1[H:19])[N:12]([H:17])[C:6](=[O:1913])[C:2010]3([CH:2215])([H:16])[C:219]32([HC:357])([HC:368])2([H:2324])[H:2625])([H:2522])[H:3223])[H:3114])[ClH:2420])[H:2818]

AT_RDKIT

Image RemovedImage AddedImage Added

[H:2325][c:19]1[c:28]([c:37]([c:41]([c:53]([c:613]1[H:25])[Cl:7])O:16][C:812](2=[O:9])[N:10C:6]([Hc:265])3[c:11]2([cn:1217]([c:134]([n:1420][c:15:10]3[N:19]([cC:162]2=[HO:2918])[NC:1714]([H:3027])([CH:1828](=)[OH:1929])[CN:2021]([H:2230])([HC:3134])4([C:33]3([C:3432]([CN:3537]3([HC:3836])([HC:3935])4([H:3643])[H:3744])([H:3245])[H:2846])[HC:2747])(=[ClO:2148])[HC:24]

AT_RDKIT

Image Removed

49]([H:2550])([cH:951]1)[cH:852])([cH:738]()[cH:139])([cH:340]()[cH:1341]1)[OH:1642])[CH:1226]2=)[CH:623]()[cF:515]3)[cH:1122]()[nF:1731])[cH:424](

Image Added

[nH:2025][c:101]3[N:19]([C1[c:2]2=[O:18])[C:14c:3]([Hn:2717])([Hc:284])([Hn:2916]1)[N:2120]([H:3024])[C:3413]43([C:339]([C:3211]([N:3719]([C:3612]([C:3510]43([H:4330])[H:4431])([H:4534])[H:4635])[C:478](=[O:4822])[C:4914]([H:5036])([H:5137])[H:5238])([H:3832])[H:3933])([H:4028])[H:4129])[H:42])[:23])[N:18]([C:7](=[O:21])[C:6](=[C:5]2[H:26])[H:2327])[FC:15])([H:2239])([FH:3140])[H:2441]

Other cases

After filtering out all charged parent molecules we can now look at comparing the exact fragments produced for each bond in the parent and where the old and new(OE) fragmenter are different to find systematic differences.

...