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0eb983a09d
* stub for YAeHMOP integration * switch to using catch for the test * first steps towards calling from rdkit * switch to using some smart pointers * runs, but has unpredictable seg faults. Needs valgrinding * cleanup * allow hacky linux builds too * start using unique_ptrs for memory management * don't find princ axes by default Support probably isn't compiled in. * save computed properties * additional cleanup * start working on a smarter way to get the code * start making the cmake externalproject support work * seems to work * does not work yet * this actually seems to build and work on linux * theoretically more robust * handle the parameter file * first wrapper * try to get mac builds working too * initial pass at including reduced charge and overlap population matrices * update docs * backup commit * switch to using cmake to handle the C++ spec * switch to using a results object for the eHT calculations * support fermi and total E
32 lines
1.1 KiB
Plaintext
32 lines
1.1 KiB
Plaintext
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RDKit 3D
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13 13 0 0 0 0 0 0 0 0999 V2000
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1.1511 1.9070 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6330 0.3287 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0
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M END
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