mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
fb2c546948
* fix for calculation of prinicipal moments of inertia * fix a typo update expected values * PMI and NPR tests working * cleanup some of the other descriptors and tests * Test against Moments.py descriptors * add new tests from Brian * remove some warnings
25 lines
892 B
Plaintext
25 lines
892 B
Plaintext
rod
|
|
RDKit 3D
|
|
|
|
10 9 0 0 0 0 0 0 0 0999 V2000
|
|
2.0570 0.0543 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.6002 0.0158 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.6002 -0.0158 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0570 -0.0543 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.3299 0.4769 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4635 -0.9743 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
2.4830 0.6895 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4976 0.8223 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.4445 -0.9876 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.3342 -0.0268 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0
|
|
2 3 3 0
|
|
3 4 1 0
|
|
1 5 1 0
|
|
1 6 1 0
|
|
1 7 1 0
|
|
4 8 1 0
|
|
4 9 1 0
|
|
4 10 1 0
|
|
M END
|