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tim |
2459 |
############################################################################## |
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# # |
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# Open Babel file: torlib.txt # |
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# # |
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# Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. # |
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# Some portions Copyright (c) 2001-2005 by Geoffrey R. Hutchison # |
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# Part of the Open Babel package, under the GNU General Public License (GPL)# |
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# # |
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# First three lines represent: (used by rotor.cpp::OBRotorRules # |
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# Hybridization pair (atom types around a rotatable bond) # |
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# followed by a list of default bond rotation angles (in degrees) # |
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# # |
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# Later lines should specify: # |
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# * A SMARTS pattern for the rotor rule # |
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# * A set of 4 "reference atoms" (as integers, numbered from 1 # |
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# in the specified SMARTS pattern # |
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# * At least one torsion value (in degrees) # |
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# * Optionally ending with "Delta" and a delta value # |
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# (i.e., the resolution of a dihedral step # |
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# # |
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# SMARTS rules will be attempted first, then hybridization # |
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# # |
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############################################################################## |
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SP3-SP3 60.0 -60.0 180.0 |
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SP2-SP2 0.0 180.0 -30.0 30.0 150.0 -150.0 |
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SP3-SP2 0.0 30.0 -30.0 60.0 -60.0 120.0 -120.0 -150.0 150.0 180.0 -90.0 90.0 |
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#nitro |
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[aD3]cN(~[OD1])~[OD1] 1 2 3 4 0.0 60.0 -60.0 |
