openbabel-ruby 3.1.1.2-aarch64-linux

data/lib/openbabel/3.3.0/data/3.1.1/ghemical.prm

@@ -0,0 +1,476 @@
+//
+// The parameters int his file are taken from ghemical.
+//
+
+// atomtypes and typerules 09.05.2000 (based on Tripos 5.2 and MMFF94)
+// [SMARTS] [atomtype id number] [typerule] [description]
+//
+// must be sorted according to the ELEMENT and COMPLEXITY OF THE TYPERULE!!!
+
+atom [*]         FFFF
+atom [#1]        0100 (-*) "general hydrogen"
+atom [#6]        0600 (-*) "general sp3 carbon"
+atom [#6]=*      0601 (=*) "general sp2 carbon"
+atom [#6]#*      0602 (#*) "general sp carbon"
+atom [#6](=*)=*  0602 (=*,=*) "allenic sp carbon"
+atom [c]         0603 (~*,~*) "aromatic sp2 carbon"
+//atom [#6^3r3]  0604 ([-*?*-]) "sp3 carbon in a 3-membered ring"
+//atom [#6^3r4]  0605 ([-*?*?*-]) "sp3 carbon in a 4-membered ring"
+atom [N]         0700 (-*) "general sp3 nitrogen"
+atom [N]=*       0701 (=*) "general sp2 nitrogen"
+atom [N]#*       0702 (#*) "general sp nitrogen"
+atom [n]         0703 (~*,~*) "aromatic sp2 nitrogen"
+atom [ND4]       0704 (-*,-*,-*,-*) "ammonium nitrogen"
+atom [#7][C]=O   0705 (-C(=O)) "amide nitrogen"
+atom [O]         0800 (-*) "general sp3 oxygen"
+atom [O]=*       0801 (=*) "general sp2 oxygen"
+atom [F]*        0900 (-*) "general fluorine"
+atom [P]         0F00 (-*) "general sp3 phosphorus"
+atom [S]         1000 (-*) "general sp3 sulphur"
+atom [S]=*       1001 (=*) "general sp2 sulphur"
+atom [S]=[#8]    1002 (=O) "sulfoxide sulphur"
+atom [S](=O)=O   1003 (=O,=O) "sulfone sulphur"
+atom [Cl]*       1100 (-*) "general chlorine"
+atom [Br]*       2300 (-*) "general bromine"
+atom [I]*        3500 (-*) "general iodine"
+
+// bond stretching parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
+// [id #1] [id #2] [bondtype] [opt] [fc]
+//
+// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
+// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
+// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
+//
+// parameters containing those should be left last since the first matching
+// one is chosen. that is, choose normal parameters if there is any matching
+// one, and take wildcarded one only if there is no better choice...
+//
+// [opt] = �
+// [fc] = kcal/(mol * �^2)
+
+bond 	0602 0602 T 1.204 1400.0
+bond 	0602 0602 S 1.380  700.0
+bond	2300 0601 S 1.890  500.0
+bond	0602 0601 S 1.440 1340.0
+bond	0602 0601 D 1.440 1340.0
+bond	0601 0601 D 1.335 1340.0
+bond	0601 0601 S 1.470  700.0
+bond	0602 0600 S 1.458  640.0
+bond	0601 0600 S 1.501  639.0
+bond	0600 0600 S 1.540  633.6
+bond	2300 0603 S 1.850  500.0
+bond	0602 0603 S 1.440 1340.0
+bond	0601 0603 S 1.510 1340.0
+bond	0600 0603 S 1.525  640.0
+bond	0603 0603 C 1.395 1400.0
+bond	0603 0603 S 1.480 1000.0
+bond	0601 1100 S 1.750  520.0
+bond	0600 1100 S 1.767  600.0
+bond	0603 1100 S 1.750  513.4
+bond	0601 2300 S 1.850  520.0
+bond	0600 2300 S 1.867  600.0
+bond	0603 2300 S 1.850  513.4
+bond	0601 0900 S 1.330 1200.0
+bond	0600 0900 S 1.360  600.0
+bond	0603 0900 S 1.330  500.0
+bond	0602 0100 S 1.056  700.0
+bond	0601 0100 S 1.089  692.0
+bond	0600 0100 S 1.100  662.4
+bond	0603 0100 S 1.084  692.0
+bond	0600 3500 S 2.050  490.0	//added 20050225
+bond	0601 3500 S 2.050  490.0	//added 20050225
+bond	0602 3500 S 2.050  490.0	//added 20050225
+bond	0603 3500 S 2.050  490.0
+bond	0602 0702 T 1.158 1600.0
+bond	0602 0701 S 1.330 1300.0
+bond	0602 0701 D 1.330 1300.0
+bond	0601 0701 D 1.270 1305.9
+bond	0601 0701 S 1.444 1300.0
+bond	0600 0701 S 1.440  760.2
+bond	0603 0701 S 1.346 1305.9
+bond	0701 0701 D 1.346 1305.9
+bond	0701 0701 S 1.418 1300.0
+bond	0601 0700 S 1.330 1300.0
+bond	0600 0700 S 1.470  760.0
+bond	0603 0700 S 1.410  720.0
+bond	0100 0700 S 1.080  692.0
+bond	0601 0704 S 1.330 1300.0
+bond	0600 0704 S 1.470  760.0
+bond	0603 0704 S 1.410  720.0
+bond	0601 0705 S 1.345  870.1
+bond	0600 0705 S 1.450  677.6
+bond	0603 0705 S 1.416 1090.1
+bond	0100 0705 S 1.000  700.0
+bond	0701 0705 S 1.440  667.6
+bond	0705 0705 S 1.450  744.5
+bond	0603 0703 C 1.346 1305.9
+bond	0703 0703 C 1.330 1400.0
+bond	0601 0801 D 1.220 1555.2
+bond	0705 0801 S 1.240 1120.0
+bond	0705 0801 D 1.210  680.0
+bond	0601 0800 S 1.330  699.8
+bond	0600 0800 S 1.430  618.9
+bond	0603 0800 S 1.390  700.0
+bond	0100 0800 S 0.950 1007.5
+bond	0701 0800 S 1.405 1200.0
+bond	0705 0800 S 1.400  620.0
+bond	0800 0800 S 1.480 1172.2
+bond	0600 0F00 S 1.830  407.6
+bond	0801 0F00 S 1.490 1400.0
+bond	0801 0F00 D 1.490 1400.0
+bond	0800 0F00 S 1.600  800.0
+bond	0601 1001 D 1.710  400.0
+bond	0600 1001 S 1.800  381.6
+bond	0603 1001 S 1.740  700.0
+bond	0601 1000 S 1.780  360.0
+bond	0600 1000 S 1.817  381.6
+bond	0603 1000 S 1.770  360.0
+bond	0700 1000 S 1.625  360.0
+bond	0704 1000 S 1.625  360.0
+bond	0801 1000 D 1.450  600.0
+bond	1000 1000 S 2.030  600.0
+bond	0601 1002 S 1.710  360.0
+bond	0600 1002 S 1.800  381.6
+bond	0801 1002 D 1.450  600.0
+bond	0800 1002 S 1.500  600.0
+bond	0600 1003 S 1.800  381.6
+bond	0801 1003 D 1.450  600.0
+bond	0800 1003 S 1.500  600.0
+bond	FFFF 0100 S 1.008  700.0
+
+// angle bending parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
+// [id #1] [id #2] [id #3] [bt12][bt23] [opt] [fc]
+//
+// ordering should be made similarly as in parameters1.txt!!!!!!!
+// original Tripos 5.2 did not contain the bond types here at all...
+//
+// [opt] = deg
+// [fc] = kcal/(mol * deg^2)
+
+angle	0602 0602 0601 ?? 180.0 0.040
+angle	0601 0602 0702 ?? 180.0 0.040
+angle	0600 0602 0702 ?? 180.0 0.040
+angle	0603 0602 0702 ?? 180.0 0.040
+angle	0702 0602 0800 ?? 180.0 0.040
+angle	2300 0601 2300 ?? 120.0 0.020
+angle	2300 0601 0601 ?? 120.0 0.036
+angle	0601 0601 0601 ?? 121.7 0.018
+angle	0602 0601 0600 ?? 120.0 0.024
+angle	0601 0601 0600 ?? 121.0 0.024
+angle	0600 0601 0600 ?? 116.4 0.046
+angle	0602 0601 0603 ?? 120.0 0.024
+angle	0601 0601 0603 ?? 120.0 0.026
+angle	0600 0601 0603 ?? 120.0 0.024
+angle	0603 0601 0603 ?? 120.0 0.024
+angle	0601 0601 1100 ?? 120.0 0.036
+angle	0603 0601 1100 ?? 120.0 0.036
+angle	1100 0601 1100 ?? 122.0 0.030
+angle	0601 0601 2300 ?? 120.0 0.036
+angle	0603 0601 2300 ?? 120.0 0.036
+angle	2300 0601 2300 ?? 122.0 0.030
+angle	0602 0601 0701 ?? 123.0 0.070
+angle	0601 0601 0701 ?? 120.0 0.024
+angle	0600 0601 0701 ?? 118.0 0.020
+angle	0603 0601 0701 ?? 120.0 0.040
+angle	0601 0601 0700 ?? 120.0 0.024
+angle	0600 0601 0700 ?? 118.0 0.040
+angle	0701 0601 0700 ?? 121.8 0.030
+angle	0700 0601 0700 ?? 116.4 0.030
+angle	0601 0601 0705 ?? 120.0 0.024
+angle	0600 0601 0705 ?? 117.0 0.020
+angle	0603 0601 0705 ?? 120.0 0.040
+angle	0701 0601 0705 ?? 123.0 0.070
+angle	0705 0601 0705 ?? 120.0 0.030
+angle	0602 0601 0801 ?? 120.0 0.060
+angle	0601 0601 0801 ?? 120.0 0.026
+angle	0600 0601 0801 ?? 120.0 0.026
+angle	0603 0601 0801 ?? 120.0 0.026
+angle	0700 0601 0801 ?? 120.0 0.026
+angle	0705 0601 0801 ?? 123.0 0.030
+angle	0601 0601 0800 ?? 120.0 0.072
+angle	0600 0601 0800 ?? 114.0 0.030
+angle	0603 0601 0800 ?? 120.0 0.030
+angle	0705 0601 0800 ?? 110.5 0.014
+angle	0801 0601 0800 ?? 120.0 0.030
+angle	0701 0601 1000 ?? 125.6 0.028
+angle	0705 0601 1000 ?? 111.5 0.030
+angle	0801 0601 1000 ?? 125.0 0.016
+angle	0601 0600 0601 ?? 109.5 0.018
+angle	0602 0600 0600 ?? 109.5 0.024
+angle	0601 0600 0600 ?? 109.5 0.018
+angle	0600 0600 0600 ?? 109.5 0.024
+angle	0601 0600 0603 ?? 109.5 0.018
+angle	0600 0600 0603 ?? 109.5 0.024
+angle	0603 0600 0603 ?? 109.5 0.018
+angle	0600 0600 1100 ?? 109.5 0.020
+angle	1100 0600 1100 ?? 109.5 0.020
+angle	0600 0600 2300 ?? 109.5 0.020
+angle	2300 0600 2300 ?? 109.5 0.020
+angle	0603 0600 0900 ?? 110.0 0.024
+angle	0900 0600 0900 ?? 109.5 0.040
+angle	0601 0600 0100 ?? 110.0 0.016
+angle	0100 0600 0100 ?? 109.5 0.024
+angle	0600 0600 0701 ?? 109.5 0.018
+angle	0601 0600 0700 ?? 109.5 0.018
+angle	0600 0600 0700 ?? 109.5 0.024
+angle	0603 0600 0700 ?? 109.5 0.018
+angle	0601 0600 0705 ?? 109.5 0.022
+angle	0600 0600 0705 ?? 109.5 0.018
+angle	0603 0600 0705 ?? 109.5 0.020
+angle	0100 0600 0705 ?? 110.0 0.020
+angle	0701 0600 0705 ?? 109.5 0.020
+angle	0705 0600 0705 ?? 109.5 0.040
+angle	0900 0600 0703 ?? 109.5 0.040
+angle	0601 0600 0800 ?? 109.5 0.022
+angle	0600 0600 0800 ?? 109.5 0.022
+angle	0603 0600 0800 ?? 109.5 0.018
+angle	0705 0600 0800 ?? 109.5 0.020
+angle	0800 0600 0800 ?? 109.5 0.020
+angle	0600 0600 0F00 ?? 112.0 0.014
+angle	0601 0600 1001 ?? 109.5 0.018
+angle	0600 0600 1001 ?? 109.5 0.018
+angle	0705 0600 1001 ?? 109.5 0.040
+angle	0601 0600 1000 ?? 107.8 0.018
+angle	0600 0600 1000 ?? 107.8 0.018
+angle	0603 0600 1000 ?? 107.8 0.018
+angle	0705 0600 1000 ?? 109.5 0.024
+angle	0800 0600 1000 ?? 107.8 0.020
+angle	2300 0603 0603 ?? 120.0 0.036
+angle	0601 0603 0603 ?? 120.0 0.024
+angle	0600 0603 0603 ?? 120.0 0.024
+angle	0603 0603 0603 ?? 120.0 0.024
+angle	0603 0603 1100 ?? 120.0 0.036
+angle	0603 0603 2300 ?? 120.0 0.036
+angle	0603 0603 0900 ?? 120.0 0.036
+angle	0603 0603 3500 ?? 120.0 0.036
+angle	0600 0603 0701 ?? 120.0 0.040
+angle	0603 0603 0701 ?? 120.0 0.040
+angle	0701 0603 0701 ?? 120.0 0.040
+angle	0603 0603 0700 ?? 120.0 0.062
+angle	0600 0603 0705 ?? 120.0 0.040
+angle	0603 0603 0705 ?? 120.0 0.062
+angle	0701 0603 0705 ?? 118.0 0.040
+angle	0705 0603 0705 ?? 120.0 0.030
+angle	0601 0603 0703 ?? 120.0 0.040
+angle	0600 0603 0703 ?? 120.0 0.040
+angle	0603 0603 0703 ?? 120.0 0.024
+angle	0705 0603 0703 ?? 118.0 0.040
+angle	0600 0603 0800 ?? 120.0 0.040
+angle	0603 0603 0800 ?? 120.0 0.062
+angle	0603 0603 1001 ?? 120.0 0.062
+angle	0603 0603 1000 ?? 120.0 0.062
+angle	0602 0701 0601 ?? 120.0 0.040
+angle	0601 0701 0601 ?? 123.0 0.080
+angle	0601 0701 0600 ?? 110.0 0.082
+angle	0601 0701 0603 ?? 123.0 0.080
+angle	0600 0701 0603 ?? 110.0 0.082
+angle	0603 0701 0603 ?? 120.0 0.040
+angle	0601 0701 0701 ?? 112.0 0.044
+angle	0600 0701 0701 ?? 118.0 0.040
+angle	0603 0701 0701 ?? 118.0 0.040
+angle	0601 0701 0705 ?? 120.0 0.044
+angle	0601 0701 0800 ?? 105.0 0.044
+angle	0601 0700 0600 ?? 110.0 0.040
+angle	0600 0700 0600 ?? 109.5 0.018
+angle	0600 0700 0603 ?? 118.0 0.040
+angle	0603 0700 0603 ?? 118.0 0.040
+angle	0600 0700 1001 ?? 109.5 0.040
+angle	0600 0704 0600 ?? 109.5 0.018
+angle	0601 0705 0601 ?? 120.0 0.018
+angle	0601 0705 0600 ?? 118.0 0.044
+angle	0600 0705 0600 ?? 122.0 0.040
+angle	0601 0705 0603 ?? 120.0 0.052
+angle	0600 0705 0603 ?? 118.0 0.044
+angle	0603 0705 0603 ?? 120.0 0.044
+angle	0601 0705 0100 ?? 119.0 0.016
+angle	0600 0705 0100 ?? 117.0 0.020
+angle	0601 0705 0701 ?? 120.0 0.018
+angle	0600 0705 0701 ?? 120.0 0.024
+angle	0603 0705 0701 ?? 109.5 0.044
+angle	0601 0705 0705 ?? 120.0 0.018
+angle	0600 0705 0705 ?? 120.0 0.024
+angle	0603 0705 0705 ?? 120.0 0.052
+angle	0601 0705 0801 ?? 120.0 0.024
+angle	0600 0705 0801 ?? 120.0 0.020
+angle	0603 0705 0801 ?? 120.0 0.024
+angle	0801 0705 0801 ?? 120.0 0.020
+angle	0603 0703 0603 ?? 120.0 0.040
+angle	0601 0800 0601 ?? 110.0 0.020
+angle	0601 0800 0600 ?? 109.5 0.044
+angle	0600 0800 0600 ?? 109.5 0.044
+angle	0601 0800 0603 ?? 110.0 0.020
+angle	0600 0800 0603 ?? 110.0 0.020
+angle	0603 0800 0603 ?? 110.0 0.020
+angle	0601 0800 0701 ?? 108.5 0.044
+angle	0600 0800 0800 ?? 103.9 0.094
+angle	0600 0800 0F00 ?? 120.0 0.010
+angle	0801 0F00 0801 ?? 109.5 0.020
+angle	0801 0F00 0800 ?? 109.5 0.020
+angle	0800 0F00 0800 ?? 109.5 0.020
+angle	0600 1001 0700 ?? 111.0 0.040
+angle	0603 1001 0700 ?? 111.0 0.040
+angle	0601 1000 0600 ??  94.3 0.022
+angle	0600 1000 0600 ??  98.0 0.020
+angle	0603 1000 0603 ??  97.5 0.062
+angle	0603 1000 1000 ?? 102.9 0.060
+angle	0801 1003 0801 ?? 118.0 0.040
+angle	FFFF 0601 0100 ?? 120.0 0.012
+angle	FFFF 0600 0100 ?? 109.5 0.016
+angle	FFFF 1002 0801 ?? 107.0 0.040
+angle	FFFF 1003 0801 ?? 107.0 0.040
+angle	FFFF 0602 FFFF ?? 180.0 0.040
+angle	FFFF 0601 FFFF ?? 120.0 0.024
+angle	FFFF 0600 FFFF ?? 109.5 0.020
+angle	FFFF 0603 FFFF ?? 120.0 0.024
+angle	FFFF 0702 FFFF ?? 180.0 0.080
+angle	FFFF 0701 FFFF ?? 120.0 0.040
+angle	FFFF 0700 FFFF ?? 109.5 0.040
+angle	FFFF 0704 FFFF ?? 109.5 0.010
+angle	FFFF 0705 FFFF ?? 120.0 0.020
+angle	FFFF 0703 FFFF ?? 120.0 0.020
+angle	FFFF 0800 FFFF ?? 109.5 0.020
+angle	FFFF 0F00 FFFF ?? 109.5 0.020
+angle	FFFF 1001 FFFF ?? 110.5 0.040
+angle	FFFF 1000 FFFF ??  97.0 0.020
+
+// torsion parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
+// [id #1] [id #2] [id #3] [id #4] [bt12][bt23][bt34] [k] [n] [s]
+//
+// ordering should be made similarly as in parameters1.txt!!!!!!!
+// original Tripos 5.2 did not contain all these bond types here...
+//
+// [k] = kcal/mol (rotational barrier ???)
+
+torsion	0801 0601 0600 0600 ?S?  0.700 - 3.0
+torsion	0601 0600 0600 0601 ?S?  0.040 + 3.0
+torsion	0601 0600 0600 0600 ?S?  0.126 + 3.0
+torsion	0600 0600 0600 0600 ?S?  0.500 + 3.0
+torsion	0601 0601 0600 0601 ?S?  0.126 - 3.0
+torsion	0601 0601 0600 0100 ?S?  0.273 - 3.0
+torsion	0600 0601 0600 0601 ?S?  0.126 + 3.0
+torsion	0600 0601 0600 0600 ?S?  0.126 + 3.0
+torsion	0600 0601 0600 0100 ?S?  0.274 + 3.0
+torsion	0100 0601 0600 0601 ?S?  0.274 + 3.0
+torsion	0100 0601 0600 0600 ?S?  0.274 + 3.0
+torsion	0100 0601 0600 0100 ?S?  0.274 + 3.0
+torsion	0601 0601 0600 0600 ?S?  0.126 - 3.0
+torsion	FFFF 0601 0600 0601 ?S?  0.126 + 3.0
+torsion	FFFF 0601 0600 0600 ?S?  0.126 + 3.0
+torsion	FFFF 0601 0600 0100 ?S?  0.274 + 3.0
+torsion	FFFF 0600 0600 0100 ?S?  0.320 + 3.0
+torsion	0601 0601 0600 FFFF ?S?  0.126 - 3.0
+torsion	0600 0601 0600 FFFF ?S?  0.126 + 3.0
+torsion	0100 0601 0600 FFFF ?S?  0.274 + 3.0
+torsion	FFFF 0602 0602 FFFF ?T?  0.000 + 1.0
+torsion	FFFF 0602 0602 FFFF ?S?  0.000 + 1.0
+torsion	FFFF 0602 0601 FFFF ?S?  0.000 + 1.0
+torsion	FFFF 0602 0601 FFFF ?D?  0.000 + 1.0
+torsion	FFFF 0601 0601 FFFF ?D? 12.500 - 2.0
+torsion	FFFF 0601 0601 FFFF ?S?  1.424 - 2.0
+torsion	FFFF 0602 0600 FFFF ?S?  0.000 + 1.0
+torsion	FFFF 0601 0600 FFFF ?S?  0.120 - 3.0
+torsion	FFFF 0600 0600 FFFF ?S?  0.200 + 3.0
+torsion	FFFF 0602 0603 FFFF ?S?  0.000 + 1.0
+torsion	FFFF 0601 0603 FFFF ?S?  1.600 - 2.0
+torsion	FFFF 0600 0603 FFFF ?S?  0.120 - 3.0
+torsion	FFFF 0603 0603 FFFF ?C?  2.000 - 2.0
+torsion	FFFF 0603 0603 FFFF ?S?  0.600 - 2.0
+torsion	FFFF 0602 0701 FFFF ?S?  0.000 + 1.0
+torsion	FFFF 0602 0701 FFFF ?D?  0.000 + 1.0
+torsion	FFFF 0601 0701 FFFF ?D? 12.000 - 2.0
+torsion	FFFF 0601 0701 FFFF ?S? 12.000 - 2.0
+torsion	FFFF 0600 0701 FFFF ?S?  0.400 - 3.0
+torsion	FFFF 0603 0701 FFFF ?S?  1.600 - 2.0
+torsion	FFFF 0701 0701 FFFF ?D?  1.600 - 2.0
+torsion	FFFF 0701 0701 FFFF ?S?  1.600 - 2.0
+torsion	FFFF 0601 0700 FFFF ?S?  0.120 - 3.0
+torsion	FFFF 0600 0700 FFFF ?S?  0.200 + 3.0
+torsion	FFFF 0603 0700 FFFF ?S?  0.120 - 3.0
+torsion	FFFF 0700 0700 FFFF ?S?  0.200 + 3.0
+torsion	FFFF 0601 0705 FFFF ?S?  6.460 - 2.0
+torsion	FFFF 0600 0705 FFFF ?S?  0.200 + 3.0
+torsion	FFFF 0603 0705 FFFF ?S?  1.600 - 2.0
+torsion	FFFF 0701 0705 FFFF ?S?  1.600 - 2.0
+torsion	FFFF 0700 0705 FFFF ?S?  0.120 - 3.0
+torsion	FFFF 0705 0705 FFFF ?S?  1.600 - 2.0
+torsion	FFFF 0603 0703 FFFF ?C?  1.600 - 2.0
+torsion	FFFF 0601 0800 FFFF ?S?  5.800 - 2.0
+torsion	FFFF 0600 0800 FFFF ?S?  1.200 + 3.0
+torsion	FFFF 0603 0800 FFFF ?S?  1.200 - 2.0
+torsion	FFFF 0701 0800 FFFF ?S?  1.000 + 2.0
+torsion	FFFF 0700 0800 FFFF ?S?  0.200 + 3.0
+torsion	FFFF 0601 0F00 FFFF ?S?  1.000 - 2.0
+torsion	FFFF 0600 0F00 FFFF ?S?  0.400 + 3.0
+torsion	FFFF 0603 0F00 FFFF ?S?  1.000 + 3.0
+torsion	FFFF 0800 0F00 FFFF ?S?  0.400 + 3.0
+torsion	FFFF 0601 1001 FFFF ?D?  1.000 - 2.0
+torsion	FFFF 0600 1001 FFFF ?S?  0.400 + 3.0
+torsion	FFFF 0603 1001 FFFF ?S?  1.000 + 3.0
+torsion	FFFF 0700 1001 FFFF ?S?  0.400 + 3.0
+torsion	FFFF 0601 1000 FFFF ?S?  1.000 - 2.0
+torsion	FFFF 0600 1000 FFFF ?S?  0.400 + 3.0
+torsion	FFFF 0603 1000 FFFF ?S?  1.000 + 3.0
+torsion	FFFF 1000 1000 FFFF ?S?  4.000 + 3.0
+
+// lenjon-parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
+// [id] [r] [k]
+//
+// [r] = �
+// [k] = kcal/mol
+
+vdw	0100 1.50 0.042
+vdw	0600 1.70 0.107
+vdw	0601 1.70 0.107
+vdw	0602 1.70 0.107
+vdw	0603 1.70 0.107
+vdw	0604 1.70 0.107
+vdw	0605 1.70 0.107
+vdw	0700 1.55 0.095
+vdw	0701 1.55 0.095
+vdw	0702 1.55 0.095
+vdw	0703 1.55 0.095
+vdw	0704 1.55 0.095
+vdw	0705 1.55 0.095
+vdw	0800 1.52 0.116
+vdw	0801 1.52 0.116
+vdw	0900 1.47 0.109
+vdw	0F00 1.80 0.314
+vdw	1000 1.80 0.314
+vdw	1001 1.80 0.314
+vdw	1002 1.80 0.314
+vdw	1003 1.80 0.314
+vdw	1100 1.75 0.314
+vdw	2300 1.85 0.434
+vdw	3500 1.98 0.623
+vdw	FFFF 1.50 0.042
+
+// atomic charge parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
+// [id #1] [id #2] [delta]
+//
+// THE NUMERICAL VALUES HERE ARE NOT PROPERLY CHECKED!!!
+//
+// sign of [delta] is inverted if order of atoms is switched...
+// sign of [delta] is inverted if order of atoms is switched...
+// sign of [delta] is inverted if order of atoms is switched...
+
+charge  0601 0100 S +0.100
+charge  0602 0100 S +0.200
+charge  0603 0100 S +0.100
+charge  0604 0100 S +0.050
+charge  0700 0100 S +0.100
+charge  0701 0100 S +0.200
+charge  0702 0100 S +0.250
+charge  0703 0100 S +0.250
+charge  0704 0100 S +0.200
+charge  0705 0100 S +0.150
+charge  0800 0100 S +0.250
+charge  0801 0601 D +0.100
+charge  0900 0100 S +0.500
+charge  0900 0600 S +0.125
+charge  1002 0801 D +0.200
+charge  1003 0801 D +0.200
+charge  1100 0600 S +0.150
+charge  2300 0600 S +0.175
+charge  3500 0600 S +0.200
+
+

data/lib/openbabel/3.3.0/data/3.1.1/logp.txt

@@ -0,0 +1,169 @@
+######################################################################
+# Copyright OELIB:          OpenEye Scientific Software, Santa Fe,      
+#                           U.S.A., 1999,2000,2001                      
+# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of  
+#                           Tuebingen, Germany, 2001,2002,2003,2004,2005
+# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,        
+#                           2003,2004,2005                              
+#                                                                       
+# Authors: Stephen Jelfs                                                                       
+#          Joerg Kurt Wegner, me@cheminformatics.eu         
+#                                                                       
+# This program is free software; you can redistribute it and/or modify  
+# it under the terms of the GNU General Public License as published by  
+# the Free Software Foundation version 2 of the License.                
+#                                                                       
+# This program is distributed in the hope that it will be useful,       
+# but WITHOUT ANY WARRANTY; without even the implied warranty of        
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the         
+# GNU General Public License for more details.                          
+######################################################################
+# LopP Atomic Contributions
+# ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput. Sci., 
+#   1999, 39, 868-873.
+# Table below is adapted from above ref.
+######################################################################
+;hydrogen
+[*]	0.1125
+[#6]	0.123
+[#1]	0.123
+[O][CX4]	-0.2677
+[O]c	-0.2677
+[O][#5]	-0.2677
+[O][#14]	-0.2677
+[O][#15]	-0.2677
+[O][#33]	-0.2677
+[O][#50]	-0.2677
+[#5]	-0.2677
+[#14]	-0.2677
+[#15]	-0.2677
+[#16]	-0.2677
+[#50]	-0.2677
+[#7]	0.2142
+[O][#7]	0.2142
+[O]C=[#6]	0.298
+[O]C=[#7]	0.298
+[O]C=O	0.298
+[O]C=S	0.298
+[O]O	0.298
+[O]S	0.298
+;heavy
+[*]	0
+[#6]	0.0813
+[CH4]	0.1441
+[CH3]C	0.1441
+[CH2](C)C	0.1441
+[CH](C)(C)C	0
+[C](C)(C)(C)C	0
+[CH3][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2035
+[CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2035
+[CHX4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2051
+[CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2051
+[C]=[A!#6]	-0.2783
+[CH2]=C	0.1551
+[CH1](=C)A	0.1551
+[CH0](=C)(A)A	0.1551
+[C](=C)=C	0.1551
+[CX2]#A	0.0017
+[CH3]c	0.0845
+[CH3][a!#6]	-0.1444
+[CH2X4]a	-0.0516
+[CHX4]a	0.1193
+[CH0X4]a	-0.0967
+[c][#5,#14,#15,#33,#34,#50,#80]	-0.5443
+[c][#9]	0
+[c][#17]	0.245
+[c][#35]	0.198
+[c][#53]	0
+[cH]	0.1581
+[c](:a)(:a):a	0.2955
+[c](:a)(:a)-a	0.2713
+[c](:a)(:a)-C	0.136
+[c](:a)(:a)-N	0.4619
+[c](:a)(:a)-O	0.5437
+[c](:a)(:a)-S	0.1893
+[c](:a)(:a)=C	-0.8186
+[c](:a)(:a)=N	-0.8186
+[c](:a)(:a)=O	-0.8186
+[C](=C)(a)A	0.264
+[C](=C)(c)a	0.264
+[CH](=C)a	0.264
+[C]=c	0.264
+[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53;!#1] 0.2148
+[#7]	-0.4806
+[NH2+0]A	-1.019
+[NH+0](A)A	-0.7096
+[NH2+0]a	-1.027
+[NH+0](A)a	-0.5188
+[NH+0](a)a	-0.5188
+[NH+0]=A	0.0839
+[NH+0]=a	0.0839
+[N+0](=A)A	0.1836
+[N+0](=A)a	0.1836
+[N+0](=a)A	0.1836
+[N+0](=a)a	0.1836
+[N+0](A)(A)A	-0.3187
+[N+0](a)(A)A	-0.4458
+[N+0](a)(a)A	-0.4458
+[N+0](a)(a)a	-0.4458
+[N+0]#A	0.01508
+[NH3+*]	-1.95
+[NH2+*]	-1.95
+[NH+*]	-1.95
+[n+0]	-0.3239
+[n+*]	-1.119
+[NH0+*](A)(A)(A)A	-0.3396
+[NH0+*](=A)(A)A	-0.3396
+[NH0+*](=A)(A)a	-0.3396
+[NH0+*](=[#6])=[#7]	-0.3396
+[N+*]#A	0.2887
+[N-*]	0.2887
+[N+*](=[N-*])=N	0.2887
+[#8]	-0.1188
+[o]	0.1552
+[OH]	-0.2893
+[OH2]	-0.2893
+[O](C)C	-0.0684
+[OH0](C)[A!#6]	-0.0684
+[OH0]([A!#6])[A!#6]	-0.0684
+[O]([A;!#1])a	-0.4195
+[O](a)a	-0.4195
+[O]=[#8]	0.0335
+[O]=[#7]	0.0335
+[OX1-*][#7]	0.0335
+[OX1-*][#16]	-0.3339
+[OX1-*][#15;#33;#43;#53]	-1.189
+[O]=c	0.1788
+[O]=[CH]C	-0.1526
+[O]=C(C)C	-0.1526
+[O]=[CH0](C)[A;!#6]	-0.1526
+[O]=[CH]N	-0.1526
+[O]=[CH]O	-0.1526
+[O]=[CH2]	-0.1526
+[O]=[CX2]=O	-0.1526
+[O]=[CH]c	0.1129
+[O]=C(C)c	0.1129
+[O]=C(c)c	0.1129
+[O]=[CH0](c)[a!#6]	0.1129
+[O]=[CH0](c)[A!#6]	0.1129
+[O]=[CH0](C)[a!#6]	0.1129
+[O]=C([A!#6])[A!#6]	0.4833
+[O]=C([A!#6])[a!#6]	0.4833
+[O]=C([a!#6])[a!#6]	0.4833
+[O-1]C(=O)	-1.326
+[#9-0]	0.4202
+[#17-0]	0.6895
+[#35-0]	0.8456
+[#53-0]	0.8857
+[#9-*]	-2.996
+[#17-*]	-2.996
+[#35-*]	-2.996
+[#53-*]	-2.996
+[#53+*]	-2.996
+[#15]	0.8612
+[S-0]	0.6482
+[S-*]	-0.0024
+[S+*]	-0.0024
+[s]	0.6237
+[B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn]	-0.3808
+[Fe,Cu,Zn,Tc,Cd,Pt,Au,Hg]	-0.0025

data/lib/openbabel/3.3.0/data/3.1.1/mmff94.ff

@@ -0,0 +1,28 @@
+#
+# MMFF94 paremeter files
+#
+
+# atom properties
+prop	mmffprop.par
+# fallback defs
+def	mmffdef.par
+# bond stretching parameters
+bond	mmffbond.par
+# angle bending parameters
+ang	mmffang.par
+# empirical rule parameters (bond stretching)
+bndk	mmffbndk.par
+# charge parameters
+chg	mmffchg.par
+# empirical rule parameters (bend-stretch)
+dfsb	mmffdfsb.par
+# out-of-plane parameters
+oop	mmffoop.par
+# partial bond charge increments
+pbci	mmffpbci.par
+# strech-bend parameters
+stbn	mmffstbn.par
+# torsion parameters
+tor	mmfftor.par
+# van der waals parameters
+vdw	mmffvdw.par

data/lib/openbabel/3.3.0/data/3.1.1/mmff94s.ff

@@ -0,0 +1,28 @@
+#
+# MMFF94 paremeter files
+#
+
+# atom properties
+prop	mmffprop.par
+# fallback defs
+def	mmffdef.par
+# bond stretching parameters
+bond	mmffbond.par
+# angle bending parameters
+ang	mmffang.par
+# empirical rule parameters (bond stretching)
+bndk	mmffbndk.par
+# charge parameters
+chg	mmffchg.par
+# empirical rule parameters (bend-stretch)
+dfsb	mmffdfsb.par
+# out-of-plane parameters
+oop	mmffs_oop.par
+# partial bond charge increments
+pbci	mmffpbci.par
+# strech-bend parameters
+stbn	mmffstbn.par
+# torsion parameters
+tor	mmffs_tor.par
+# van der waals parameters
+vdw	mmffvdw.par