We read every piece of feedback, and take your input very seriously.
To see all available qualifiers, see our documentation.
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Reported by @sriniker
This was the minimal reproducible I could find:
In [76]: subm = Chem.MolFromSmiles('NN1C2C3[C@@H]4[C@@H]1C1[C@H]2N([C@H]3[C@@H]1N4N1C(=O)C2=C(C=CC=C2)C1=O)N1C(=O)C2=C(C=CC=C2)C1=O') subm1 = Chem.MolFromMolBlock("""foo Mrv0541 06181507362D 34 42 0 0 0 0 999 V2000 -0.1591 -0.3923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1440 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 0.3923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7314 0.8773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 0.3923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3190 -0.3923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6514 -0.8773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -0.3923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2390 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 0.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 0.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 1.7023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 1.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 4.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 4.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 1.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -1.7023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 -2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 -1.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -4.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -4.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 -3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1994 -1.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 0.6472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 1 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 1 0 0 0 3 10 1 0 0 0 0 5 4 1 6 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 23 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END """) print(len(subm.GetRingInfo().AtomRings()),len(subm1.GetRingInfo().AtomRings())) print(Chem.MolToSmiles(subm,True) == Chem.MolToSmiles(subm1,True)) print(subm.HasSubstructMatch(subm1),subm1.HasSubstructMatch(subm)) (8, 10) True (False, True)
The text was updated successfully, but these errors were encountered:
a7a2ee9
Fixes rdkit#526
19babe7
No branches or pull requests
Reported by @sriniker
This was the minimal reproducible I could find:
The text was updated successfully, but these errors were encountered: