A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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COMPND cmmd.xyz |
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AUTHOR GENERATED BY OPEN BABEL 3.1.0 |
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HETATM 1 O SLV 1 -3.616 1.682 -0.006 1.00 0.00 O |
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HETATM 2 H SLV 0 -2.627 1.640 0.004 1.00 0.00 H |
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HETATM 3 H SLV 0 -3.905 0.762 0.218 1.00 0.00 H |
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#CONECT 1 2 3 |
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#CONECT 2 1 |
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#CONECT 3 1 |
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MASTER 0 0 0 0 0 0 0 0 3 0 3 0 |
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END
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