Mercurial > repos > marpiech > norwich_tools_docking

diff tools/rdock/data/RbtElements.dat @ 3:b02d74d22d05 draft default tip

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planemo upload
author marpiech
date Mon, 29 Aug 2016 08:23:52 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tools/rdock/data/RbtElements.dat	Mon Aug 29 08:23:52 2016 -0400
@@ -0,0 +1,121 @@
+RBT_ELEMENT_FILE_V1.01
+TITLE RiboTargets Elemental Data File
+VERSION $Id: //depot/dev/client3/rdock/2013.1/data/RbtElements.dat#2 $
+####################################################################
+#
+# Hydrogen-bond donor radius increment
+# Only really used for hydrogen (so gives radius of 1.1-0.6 = 0.5)
+HBOND_RADIUS_INCREMENT		-0.6
+#
+# Implicit hydrogen radius increment
+# Only used for Carbon and maybe nitrogen
+# So implicit carbon radius = 1.55+0.3 = 1.85)
+IMPLICIT_RADIUS_INCREMENT	0.3
+####################################################################
+#
+#	ATOMIC	ELEMENT	MIN	MAX	COMMON	ATOMIC	VDW
+#	NUMBER	NAME	VAL	VAL	VAL	MASS	RADIUS
+ELEMENT	0	DU	0	0	0	0.000	1.10
+ELEMENT	1	H	1	1	1	1.008	1.10
+ELEMENT	2	He	0	0	0	4.003	2.20
+ELEMENT	3	Li	-1	1	-1	6.940	1.20
+ELEMENT	4	Be	-2	2	-2	9.012	0.63
+ELEMENT	5	B	3	5	3	10.810	1.55
+ELEMENT	6	C	4	4	4	12.011	1.55
+ELEMENT	7	N	3	3	3	14.007	1.40
+ELEMENT	8	O	2	2	2	16.000	1.35
+ELEMENT	9	F	1	1	1	18.998	1.30
+ELEMENT	10	Ne	0	0	0	20.170	2.02
+ELEMENT	11	Na	-1	1	-1	22.990	1.20
+ELEMENT	12	Mg	-2	2	-2	24.305	0.74
+ELEMENT	13	Al	-3	3	-3	26.982	1.20
+ELEMENT	14	Si	4	4	4	28.086	1.20
+ELEMENT	15	P	3	5	3	30.974	1.88
+ELEMENT	16	S	2	6	2	32.060	1.81
+ELEMENT	17	Cl	1	7	1	35.453	1.75
+ELEMENT	18	Ar	0	0	0	39.948	2.77
+ELEMENT	19	K	-1	1	-1	39.102	1.20
+ELEMENT	20	Ca	-2	2	-2	40.080	1.09
+ELEMENT	21	Sc	0	0	0	44.956	1.32
+ELEMENT	22	Ti	0	0	0	47.880	1.95
+ELEMENT	23	V	0	0	0	50.040	1.06
+ELEMENT	24	Cr	0	0	0	51.996	1.13
+ELEMENT	25	Mn	0	0	0	54.938	0.63
+ELEMENT	26	Fe	0	0	0	55.847	0.71
+ELEMENT	27	Co	0	0	0	58.933	1.13
+ELEMENT	28	Ni	0	0	0	58.710	1.24
+ELEMENT	29	Cu	0	0	0	63.546	1.15
+ELEMENT	30	Zn	0	0	0	65.380	0.70
+ELEMENT	31	Ga	0	0	0	69.720	1.55
+ELEMENT	32	Ge	0	0	0	72.590	2.72
+ELEMENT	33	As	0	0	0	74.922	0.83
+ELEMENT	34	Se	0	0	0	78.960	0.90
+ELEMENT	35	Br	1	7	1	79.904	1.95
+ELEMENT	36	Kr	0	0	0	83.800	1.90
+ELEMENT	37	Rb	0	0	0	85.467	2.65
+ELEMENT	38	Sr	0	0	0	87.620	2.02
+ELEMENT	39	Y	0	0	0	88.806	1.61
+ELEMENT	40	Zr	0	0	0	91.220	1.42
+ELEMENT	41	Nb	0	0	0	92.906	1.33
+ELEMENT	42	Mo	0	0	0	95.940	1.75
+ELEMENT	43	Tc	0	0	0	98.910	1.80
+ELEMENT	44	Ru	0	0	0	101.070	1.20
+ELEMENT	45	Rh	0	0	0	102.906	1.22
+ELEMENT	46	Pd	0	0	0	106.400	1.44
+ELEMENT	47	Ag	0	0	0	107.868	1.55
+ELEMENT	48	Cd	0	0	0	112.400	1.75
+ELEMENT	49	In	0	0	0	114.820	1.46
+ELEMENT	50	Sn	0	0	0	118.690	1.67
+ELEMENT	51	Sb	0	0	0	121.750	1.12
+ELEMENT	52	Te	0	0	0	127.600	1.26
+ELEMENT	53	I	1	7	1	126.905	2.15
+ELEMENT	54	Xe	0	0	0	131.300	2.10
+ELEMENT	55	Cs	0	0	0	132.905	3.01
+ELEMENT	56	Ba	0	0	0	137.340	2.41
+ELEMENT	57	La	0	0	0	138.905	1.83
+ELEMENT	58	Ce	0	0	0	140.120	1.86
+ELEMENT	59	Pr	0	0	0	140.908	1.62
+ELEMENT	60	Nd	0	0	0	144.240	1.79
+ELEMENT	61	Pm	0	0	0	145.000	1.76
+ELEMENT	62	Sm	0	0	0	150.400	1.74
+ELEMENT	63	Eu	0	0	0	151.960	1.96
+ELEMENT	64	Gd	0	0	0	157.250	1.69
+ELEMENT	65	Tb	0	0	0	158.925	1.66
+ELEMENT	66	Dy	0	0	0	162.500	1.63
+ELEMENT	67	Ho	0	0	0	164.930	1.61
+ELEMENT	68	Er	0	0	0	167.260	1.59
+ELEMENT	69	Tm	0	0	0	168.934	1.57
+ELEMENT	70	Yb	0	0	0	173.040	1.54
+ELEMENT	71	Lu	0	0	0	174.970	1.53
+ELEMENT	72	Hf	0	0	0	178.490	1.40
+ELEMENT	73	Ta	0	0	0	180.850	1.22
+ELEMENT	74	W	0	0	0	183.850	1.26
+ELEMENT	75	Re	0	0	0	186.200	1.30
+ELEMENT	76	Os	0	0	0	190.200	1.58
+ELEMENT	77	Ir	0	0	0	192.220	1.22
+ELEMENT	78	Pt	0	0	0	195.090	1.55
+ELEMENT	79	Au	0	0	0	196.967	1.45
+ELEMENT	80	Hg	0	0	0	200.590	1.98
+ELEMENT	81	Tl	0	0	0	204.370	1.71
+ELEMENT	82	Pb	0	0	0	207.200	2.16
+ELEMENT	83	Bi	0	0	0	208.981	1.73
+ELEMENT	84	Po	0	0	0	209.000	1.21
+ELEMENT	85	At	0	0	0	210.000	1.12
+ELEMENT	86	Rn	0	0	0	222.000	2.30
+ELEMENT	87	Fr	0	0	0	223.000	3.24
+ELEMENT	88	Ra	0	0	0	226.000	2.57
+ELEMENT	89	Ac	0	0	0	227.000	2.12
+ELEMENT	90	Th	0	0	0	232.038	1.84
+ELEMENT	91	Pa	0	0	0	231.036	1.60
+ELEMENT	92	U	0	0	0	238.029	1.75
+ELEMENT	93	Np	0	0	0	237.048	1.71
+ELEMENT	94	Pu	0	0	0	244.000	1.67
+ELEMENT	95	Am	0	0	0	243.000	1.66
+ELEMENT	96	Cm	0	0	0	248.000	1.65
+ELEMENT	97	Bk	0	0	0	247.000	1.64
+ELEMENT	98	Cf	0	0	0	251.000	1.63
+ELEMENT	99	Es	0	0	0	254.000	1.62
+ELEMENT	100	Fm	0	0	0	257.000	1.61
+ELEMENT	101	Md	0	0	0	256.000	1.60
+ELEMENT	102	No	0	0	0	254.000	1.59
+ELEMENT	103	Lr	0	0	0	257.000	1.58