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df609d45f8
* Coulomb Mat v0.1 issue on linux * use static 3D molecule instead of generating 3D conf for testing * fix tokenize * fix issue removeHs * update test for sdf 3D molecule * strip things back to just do the basic coulomb matrix * add RDKIT_DESCRIPTORS_EXPORT * fix 3 typos and a missing const * Update rdMolDescriptors.cpp Co-authored-by: greg landrum <greg.landrum@gmail.com> Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
45 lines
1.7 KiB
Plaintext
45 lines
1.7 KiB
Plaintext
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RDKit 3D
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20 19 0 0 0 0 0 0 0 0999 V2000
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3.3709 -0.4775 0.3706 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.0231 -1.0195 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0808 0.1720 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3637 -0.3063 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2298 0.9287 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7029 0.5798 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9424 -0.1384 -1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4168 0.2414 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4680 0.0361 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9149 -1.5221 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7832 -1.6968 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1861 0.8040 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2583 0.7881 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4776 -0.9003 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6039 -0.9393 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9864 1.4993 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9764 1.5878 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3013 1.5115 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9476 -0.0336 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9701 -1.1150 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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1 8 1 0
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1 9 1 0
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2 10 1 0
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2 11 1 0
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3 12 1 0
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3 13 1 0
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5 16 1 0
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5 17 1 0
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6 18 1 0
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6 19 1 0
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7 20 1 0
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M END
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