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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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0.5496 -0.7809 0.0905 C 0 0 0 0 0
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-0.5630 -0.0400 0.1219 C 0 0 0 0 0
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-0.5217 1.4556 0.0773 C 0 0 0 0 0
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0.4757 -1.8781 0.1158 H 0 0 0 0 0
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1.5378 -0.3016 0.0300 H 0 0 0 0 0
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-1.5378 -0.5448 0.1918 H 0 0 0 0 0
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-0.9145 1.8185 -0.8983 H 0 0 0 0 0
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0.5256 1.8113 0.2016 H 0 0 0 0 0
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-1.1436 1.8781 0.8983 H 0 0 0 0 0
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1 2 2 0 0 0
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1 4 1 0 0 0
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1 5 1 0 0 0
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2 3 1 0 0 0
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2 6 1 0 0 0
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3 7 1 0 0 0
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3 8 1 0 0 0
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3 9 1 0 0 0
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M END
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