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https://github.com/rdkit/rdkit.git
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3f4297fa44
Code/ForceField and Code/GraphMol/ForceFieldHelpers to the respective UFF subfolders since from now on UFF will not be the only available force field anymore. I updated the relevant CMakeLists.txt files accordingly. Paolo
23 lines
674 B
Plaintext
23 lines
674 B
Plaintext
small.mol
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9 8 0 0 0 1 V2000
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0.6262 -0.3947 0.6100 C 0 0 0 0 0
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-0.5510 0.0551 0.1636 C 0 0 0 0 0
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-0.6574 0.9436 -1.0365 C 0 0 0 0 0
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0.6606 -1.0536 1.4900 H 0 0 0 0 0
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1.5598 -0.1185 0.0981 H 0 0 0 0 0
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-1.4685 -0.2290 0.6997 H 0 0 0 0 0
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-1.7276 1.1305 -1.2780 H 0 0 0 0 0
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-0.1672 0.4615 -1.9117 H 0 0 0 0 0
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-0.1560 1.9167 -0.8353 H 0 0 0 0 0
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1 2 2 0 0 0
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1 4 1 1 0 0
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1 5 1 6 0 0
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2 3 1 6 0 0
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2 6 1 1 0 0
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3 7 1 0 0 0
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3 8 1 6 0 0
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3 9 1 0 0 0
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M END
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