mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-05 22:04:27 +08:00
6b50f6528c
* 1) fixed residual kekulization issues when R-labels are removed from aromatic atoms on the core 2) added removeAllHydrogenRGroupsAndLabels flag, which defaults to True. If set to False, unused user-defined labels on the core will be retained. If also removeAllHydrogenRGroups is set to False, all-hydrogen user-defined R-groups will be included in the output. Under no circumstance dynamically-added R-groups (when onlyMatchAtRGroups=false) that are all-hydrogen will be included in the output, as that's not useful (change compared to previous behavior) 3) added tests for (1), (2) and for removeAllHydrogenRGroups, that had no tests so far 4) fixed a few documentation typos in the Python code and added some documentation to the C++ sources * added missing test files Co-authored-by: Paolo Tosco <paolo.tosco@novartis.com>
91 lines
2.9 KiB
Plaintext
91 lines
2.9 KiB
Plaintext
|
|
RDKit 2D
|
|
|
|
12 13 0 0 0 0 0 0 0 0999 V2000
|
|
2.7760 0.0000 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1470 -1.7537 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
|
|
-3.5736 -1.2902 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.8351 -3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.9499 -4.2246 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4086 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7062 -2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0
|
|
2 3 1 0
|
|
3 4 2 0
|
|
4 5 1 0
|
|
5 6 2 0
|
|
6 7 1 0
|
|
6 8 1 0
|
|
8 9 1 0
|
|
8 10 2 0
|
|
10 11 1 0
|
|
11 12 2 0
|
|
12 2 1 0
|
|
12 5 1 0
|
|
M CHG 1 6 1
|
|
M RGP 3 1 1 7 2 9 3
|
|
V 1 *
|
|
V 7 *
|
|
V 9 *
|
|
M END
|
|
$$$$
|
|
|
|
RDKit 2D
|
|
|
|
9 10 0 0 0 0 0 0 0 0999 V2000
|
|
-1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.5000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
|
|
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0
|
|
2 3 2 0
|
|
3 4 1 0
|
|
4 5 2 0
|
|
5 6 1 0
|
|
6 7 2 0
|
|
7 8 1 0
|
|
8 9 2 0
|
|
9 1 1 0
|
|
9 4 1 0
|
|
M CHG 1 5 1
|
|
M END
|
|
$$$$
|
|
|
|
RDKit 2D
|
|
|
|
10 11 0 0 0 0 0 0 0 0999 V2000
|
|
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.1470 -1.7537 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
|
|
-1.8351 -3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.4086 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.0967 -5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.7062 -2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0
|
|
2 3 2 0
|
|
3 4 1 0
|
|
4 5 2 0
|
|
5 6 1 0
|
|
6 7 2 0
|
|
7 8 1 0
|
|
7 9 1 0
|
|
9 10 2 0
|
|
10 1 1 0
|
|
10 4 1 0
|
|
M CHG 1 5 1
|
|
M END
|
|
$$$$
|