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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"
12 lines
358 B
Plaintext
12 lines
358 B
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Mrv1682210021614072D
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3 3 0 0 0 0 999 V2000
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-0.9152 0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2007 0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2007 -0.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 3 1 0 0 0 0
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1 3 1 0 0 0 0
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M END
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