mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
4f2ec84e7b
* update .gitignore * foundation for 3D descriptors move PBF into core * cleanup work * a bit more cleanup * move the principal moments calc to MolTransforms * cleanup * cleanups * add caching of the principal moments and values * do not include the 3D descriptors in MolDescriptors.h * the properties are computed * add PMI descriptors and tests * add tests for NPR descriptors * return 0 when the largest PMI is zero * PMI edge case tests * NPR edge case tests * PBF edge case tests * PBF edge case tests * more edge cases * add a few more 3d descriptors * add defns to docs * tests for the new descriptors * add versions to new descriptors * add 3d descriptors to python wrapper * add eigen support to the travis build * try to get non-windows builds working * remove computeCovarianceMatrix() from java wrapper * make pmi property names "private"
13 lines
428 B
Plaintext
13 lines
428 B
Plaintext
|
|
Mrv1682210021614062D
|
|
|
|
4 3 0 0 0 0 999 V2000
|
|
-1.0491 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.3346 1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.3798 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.7636 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 3 0 0 0 0
|
|
2 3 1 0 0 0 0
|
|
1 4 1 0 0 0 0
|
|
M END
|