content: /*
  * Copyright (c) 1997 - 2016
  * Actelion Pharmaceuticals Ltd.
  * Gewerbestrasse 16
  * CH-4123 Allschwil, Switzerland
  *
  * All rights reserved.
  *
  * Redistribution and use in source and binary forms, with or without
  * modification, are permitted provided that the following conditions are met:
  *
  * 1. Redistributions of source code must retain the above copyright notice, this
  *    list of conditions and the following disclaimer.
  * 2. Redistributions in binary form must reproduce the above copyright notice,
  *    this list of conditions and the following disclaimer in the documentation
  *    and/or other materials provided with the distribution.
  * 3. Neither the name of the the copyright holder nor the
  *    names of its contributors may be used to endorse or promote products
  *    derived from this software without specific prior written permission.
  *
  * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
  * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
  * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
  * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
  * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
  * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
  * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
  * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
  * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
  * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  *
  */
  
  package com.actelion.research.chem.descriptor;
  
  import com.actelion.research.chem.SSSearcherWithIndex;
  
  public interface DescriptorConstants {
  	int DESCRIPTOR_TYPE_UNKNOWN = -1;
  	int DESCRIPTOR_TYPE_MOLECULE = 1;
  	int DESCRIPTOR_TYPE_REACTION = 2;
  
  	DescriptorInfo DESCRIPTOR_FFP512 =
                              new DescriptorInfo("FragmentFingerprint512",
  												"FragFp",
  												SSSearcherWithIndex.cIndexVersion,
  												DESCRIPTOR_TYPE_MOLECULE,
  												true,
  												true,
  												true,
  												false);
  	DescriptorInfo DESCRIPTOR_SSSFP =
  							new DescriptorInfo("SSSPathFingerprint",
  												"SSSPathFp",
  												"1.0",
  												DESCRIPTOR_TYPE_MOLECULE,
  												true,
  												true,
  												true,
  												false);
  	DescriptorInfo DESCRIPTOR_PFP512 =
                              new DescriptorInfo("PathFingerprint512",
  												"PathFp",
  												"1.1",
  												DESCRIPTOR_TYPE_MOLECULE,
  												true,
  												true,
  												true,
  												false);
  	DescriptorInfo DESCRIPTOR_HashedCFp =
                              new DescriptorInfo("HashedSphericalFingerprint512",
  												"SphereFp",
  												"2.1",
  												DESCRIPTOR_TYPE_MOLECULE,
  												true,
  												true,
  												true,
  												true);	// for the creation of up/down bonds
  	DescriptorInfo DESCRIPTOR_SkeletonSpheres =
  							new DescriptorInfo("HashedSkeletonSphereCount1024",
  												"SkelSpheres",
  												"1.1",
  												DESCRIPTOR_TYPE_MOLECULE,
  												false,
  												true,
  												true,
  												true);	// for the creation of up/down bonds
  	DescriptorInfo DESCRIPTOR_ALLFRAG =
  							new DescriptorInfo("AllFragments1024",
  												"AllFragFp",
  												"1.0",
  												DESCRIPTOR_TYPE_MOLECULE,
  												true,
  												true,
  												true,
  												false);
  	DescriptorInfo DESCRIPTOR_OrganicFunctionalGroups =
  												new DescriptorInfo("FunctionalGroupTreeCount1024",
  												"OrgFunctions",
  												"1.0",
  												DESCRIPTOR_TYPE_MOLECULE,
  												false,
  												false,
  												false,
  												true);	// for the creation of up/down bonds
      DescriptorInfo DESCRIPTOR_CenteredSkeletonFragments =
  												new DescriptorInfo("CenteredSkeletonFragments",
  												"CentSkelFrags",
  												"1.0",
  												DESCRIPTOR_TYPE_MOLECULE,
  												false,
  												false,
  												true,
  												true);	// for the creation of up/down bonds
      DescriptorInfo DESCRIPTOR_TopoPPHistDist =
                              new DescriptorInfo("TopologicalPharmacophoreHistograms",
  												"TopPPHist",
  												"version",
  												DESCRIPTOR_TYPE_MOLECULE,
  												false,
  												false,
  												false,
  												false);
      DescriptorInfo DESCRIPTOR_Flexophore =
  							new DescriptorInfo("Flexophore",
  												"Flexophore",
  												"5.0",
  												DESCRIPTOR_TYPE_MOLECULE,
  												false,
  												false,
  												false,
  												false);
  
  	DescriptorInfo DESCRIPTOR_ShapeAlign =
          					new DescriptorInfo("PharmacophoreEnhancedShapeAlignment",
          									   "PheSA",
  												"2.1",
  												DESCRIPTOR_TYPE_MOLECULE,
  												false,
  												false,
  												false,
  												false);
  
      DescriptorInfo DESCRIPTOR_ShapeAlignSingleConf =
          					new DescriptorInfo("PharmacophoreEnhancedShapeAlignmentSingleConfQuery",
          									   "PheSASingleConf",
  												"2.1",
  												DESCRIPTOR_TYPE_MOLECULE,
          									   false,
  												false,
  												false,
  												false);
  
  	DescriptorInfo DESCRIPTOR_ReactionFP =
  							new DescriptorInfo("ReactionFingerprint",
  												"RxnFP",
  												DescriptorHandlerReactionFP.cVersion,
  												DESCRIPTOR_TYPE_REACTION,
  												false,	// it is a binary, but similarity calculations have a bias on reaction center bits
  												false,
  												false,
  												false);
      DescriptorInfo DESCRIPTOR_IntegerVector =
      						new DescriptorInfo("IntegerVector",
      											"IntVec",
  												"1.0",
      											DESCRIPTOR_TYPE_UNKNOWN,
      											false,
  												true,
      											false,
      											false);
     
      DescriptorInfo DESCRIPTOR_MAX_COMMON_SUBSTRUCT =
          					new DescriptorInfo("MaximumCommonSubstructure",
          										"Structure",
  												"1.0",
          										DESCRIPTOR_TYPE_MOLECULE,
          										false,
  												false,
          										true,
          										false);
  
      DescriptorInfo DESCRIPTOR_SUBSTRUCT_QUERY_IN_BASE =
  							new DescriptorInfo("SubStructureQueryInBase",
  												"SSSQinB",
  												"1.0",
  												DESCRIPTOR_TYPE_MOLECULE,
  												false,
  												false,
  												false, // ??? TODO check
  												false);
      
      DescriptorInfo DESCRIPTOR_FULL_FRAGMENT_SET =
  							new DescriptorInfo("FullFragmentSet",
  												"FullFragSet",
  												"1.0",
  												DESCRIPTOR_TYPE_MOLECULE,
  												true,
  												true,
  												true,
  												false);
      
      DescriptorInfo DESCRIPTOR_PhysicoChemicalProperties =
  							new DescriptorInfo("DescriptorPhysicoChemicalProperties",
  												"PhysChem",
  												"version",
  												DESCRIPTOR_TYPE_MOLECULE,
  												false,
  												true,
  												false,
  												false);
  
      DescriptorInfo DESCRIPTOR_BINARY_SKELETONSPHERES =
  							new DescriptorInfo("BinarySkeletonSpheres",
  												"BinSkelSpheres",
  												"10052017",
  												DESCRIPTOR_TYPE_MOLECULE,
  												true,
  												true,
  												true,
  												false);
      DescriptorInfo DESCRIPTOR_PTREE =
  			new DescriptorInfo("PharmacophoreTree",
  							   "PTree",
  								"1.0",
  								DESCRIPTOR_TYPE_MOLECULE,
  								false,
  								false,
  								false,
  								false);
  
  
      DescriptorInfo[] DESCRIPTOR_LIST = {
                                                  DESCRIPTOR_FFP512,
                                                  DESCRIPTOR_PFP512,
  											    DESCRIPTOR_ALLFRAG,
                                                  DESCRIPTOR_HashedCFp,
                                                  DESCRIPTOR_SkeletonSpheres,
                                                  DESCRIPTOR_OrganicFunctionalGroups,
                                                  DESCRIPTOR_Flexophore,
  												DESCRIPTOR_ReactionFP
                                                  };
  
      DescriptorInfo[] DESCRIPTOR_EXTENDED_LIST = {
                                                  DESCRIPTOR_FFP512,
                                                  DESCRIPTOR_PFP512,
  											    DESCRIPTOR_SSSFP,
  											    DESCRIPTOR_ALLFRAG,
                                                  DESCRIPTOR_HashedCFp,
                                                  DESCRIPTOR_SkeletonSpheres,
  												DESCRIPTOR_BINARY_SKELETONSPHERES,
                                                  DESCRIPTOR_CenteredSkeletonFragments,
                                                  DESCRIPTOR_MAX_COMMON_SUBSTRUCT,
                                                  DESCRIPTOR_SUBSTRUCT_QUERY_IN_BASE,
                                                  DESCRIPTOR_TopoPPHistDist,
                                                  DESCRIPTOR_OrganicFunctionalGroups,
                                                  DESCRIPTOR_Flexophore,
  												DESCRIPTOR_ShapeAlign,
  												DESCRIPTOR_ReactionFP,
                                                  DESCRIPTOR_IntegerVector,
                                                  DESCRIPTOR_FULL_FRAGMENT_SET,
                                                  DESCRIPTOR_PhysicoChemicalProperties,
                                                  DESCRIPTOR_BINARY_SKELETONSPHERES
                                                  };
      }
  
  