mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
b55376f284
* add documentation * backup * first pass at 5-rings working * add a static method to initialize an empty parameter object * expose static method to python * additional testing * support the single bond adjustments * cleanup * preserve the symbol used in the query from a CTAB * support the way the MDL code adjusts five-ring aromaticity in query rings * in-code documentation * while we're at it, cleanup the way Q and A atoms are handled in the v3k parser * changes in response to review * make this C++14 again. * change in response to review
23 lines
466 B
Plaintext
23 lines
466 B
Plaintext
All carbon
|
|
Mrv2007 05282011072D
|
|
|
|
0 0 0 0 0 999 V3000
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 5 5 0 0 0
|
|
M V30 BEGIN ATOM
|
|
M V30 1 C -4.9583 2.185 0 0
|
|
M V30 2 C -6.2042 1.2798 0 0
|
|
M V30 3 C -5.7283 -0.1848 0 0
|
|
M V30 4 C -4.1883 -0.1848 0 0
|
|
M V30 5 C -3.7125 1.2798 0 0
|
|
M V30 END ATOM
|
|
M V30 BEGIN BOND
|
|
M V30 1 1 1 2
|
|
M V30 2 1 3 4
|
|
M V30 3 1 1 5
|
|
M V30 4 2 2 3
|
|
M V30 5 2 4 5
|
|
M V30 END BOND
|
|
M V30 END CTAB
|
|
M END
|