digraph G {
	label="VCS Work Flow $Id: vcs_flow.txt,v 1.2 2004/09/07 21:50:38 shenkin Exp shenkin $"
	node[ shape=box, fontsize=36 ];
	edge[ fontsize=36 ];
	labelfloat=true;
	labeljust = l;
	fontsize = 36;
	size="7.5,10.0"
	ratio=fill;
	s2 [shape=circle, width=1.2, label="Start\ncore-1"];
	s3 [shape=circle, width=1.2, label="Start\ncore-2"];
	s4 [shape=circle, width=1.2, label="Start\nreagent-1"];
	s5 [shape=circle, width=1.2, label="Start\nreagent-2"];
	subgraph cluster0 {
		label = "Core\nPreparation";
		node [style=filled,color=white];
		style=filled;
		color=lightgrey;
		c2 [label="3D Core Structure File\nMinimized"];
		c3 [label="3D Core Structure File\nMinimized\nGrownames Attached"];
		c2->c3 [label=" 1: Maestro"];
	}
	s2 -> c2;
	s3 -> c3;
	subgraph cluster1 {
		label = "Reagent\nPreparation\n(each position)";
		node [style=filled,color=white];
		style=filled;
		color=lightgrey;
		r0 [label="2D Reagent Multistructure File"];
		r1 [label= "3D Reagent Multistructure File\nNeutralized and Minimized"];
		r2 [label= "3D Reagent Multistructure File\nIonized and Minimized\nGrownames Attached\nIonized"];
		r0 -> r1 [label=" 2a: LigPrep"];
		r1 -> r2 [headport=nw,label=" 2b: LigPrep"];
		r2 -> r1 [tailport=ne,label=" 2c: Ligprep"];
	}
	s4 -> r0;
	s5 -> r2;
	j0 [shape=point, width = .001 ];
	c3->j0 [arrowhead=none];
	r2->j0 [arrowhead=none];
	l0 [label="Comb Lib Definition"];
	j0 -> l0 [label= " 5: Maestro"];
	l0_1 [label="Enumerated Complete Library"];
	subgraph cluster2 {
		label = "VCSRunner";
		node [style=filled,color=white];
		style=filled;
		color=lightgrey;
		v0 [label="Core + Single Sidechain Poses"];
		v1 [label="Core + Multiple Sidechain Structures"];
		v2 [label="Core + Multiple Sidechain Poses"];
		// j1 is a dummy node whose only purpose is to
		//  get label " 6:..." inside this subgraph:
		j1 [style=filled,color=lightgrey,label=""]
		j1->v0[color=lightgrey];
	}
	l0->v0 [label=" 6: Glide\n (single-position)"];
	l0->l0_1 [label=" 5b: Maestro\nCombgen"];
	v0->v1 [label=" 7: CombiSelector"];
	v1->v2 [label=" 8: Glide\n (multi-position)"];
	q0 [label= "Core + Multiple Sidechain Poses\n with QProperties"];
	l1 [label="List of Reagents for\nSubset Combinatorial Library"];
	v0 -> l1 [label=" 10b: Maestro"];
	q0 -> l1 [sametail=q0,label=" 10: LibSelector"];
	l1_0 [label="Possibly Modified List of Reagents\nfor Subset Combinatorial Library"];
	l1_0 -> l1 [label=" 10c: LibSelector"];
	l1->l1_0 [label=" 10a: Maestro"]
	l2 [label="Enumerated Neutral Library"];
	l3 [label="Enumerated Ionized Library"];
	l1_0 -> l2 [sametail=l1,label=" 11a: Combgen"];
	l1_0 -> l3 [sametail=l1,label= " 11b: Combgen"];
	v2 -> q0 [label= " 9: QikProp"];
	a1 [label="Various plots"];
	q0 -> a1 [sametail=q0,label=" 12: Mae (Analysis)"];
}