mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
6551488dcd
a blank line in a property when strictParsing = false; properties are truncated after the first blank line. Also spurious lines before the first property are tolerated (and ignored) - added the strictParsing parameter to the setData() method in C++ and to the SetData method in Python. Previously, when the setData() method was invoked, the strictParsing flag could not be set. Moreover, df_strictParsing was not initialised , which might result in undefined behaviour - added relevant C++ and Python tests
44 lines
1.2 KiB
Plaintext
44 lines
1.2 KiB
Plaintext
Structure1
|
|
csChFnd70/05230312262D
|
|
|
|
5 4 0 0 0 0 0 0 0 0999 V2000
|
|
1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0000 0.7000 0.0000 Y 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 4 2 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
M END
|
|
> <ID> (3)
|
|
Lig1
|
|
|
|
> <ANOTHER_PROPERTY> (4)
|
|
No blank line before dollars
|
|
$$$$
|
|
Structure1
|
|
csChFnd70/05230312262D
|
|
|
|
6 5 0 0 0 0 0 0 0 0999 V2000
|
|
1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.0000 0.7000 0.0000 Y 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.8477 0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
2 4 2 0 0 0 0
|
|
1 5 1 0 0 0 0
|
|
3 6 1 0 0 0 0
|
|
M END
|
|
> <ID> (3)
|
|
Lig2
|
|
|
|
> <ANOTHER_PROPERTY> (4)
|
|
Value2
|
|
|
|
$$$$
|