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Open Source Chemistry Library
/*
* 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
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* ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
* (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
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package com.actelion.research.chem.descriptor;
public interface DescriptorConstants {
public static final int DESCRIPTOR_TYPE_UNKNOWN = -1;
public static final int DESCRIPTOR_TYPE_MOLECULE = 1;
public static final int DESCRIPTOR_TYPE_REACTION = 2;
public static final DescriptorInfo DESCRIPTOR_FFP512 =
new DescriptorInfo("FragmentFingerprint512",
"FragFp",
DESCRIPTOR_TYPE_MOLECULE,
true,
true,
false);
public static final DescriptorInfo DESCRIPTOR_PFP512 =
new DescriptorInfo("PathFingerprint512",
"PathFp",
DESCRIPTOR_TYPE_MOLECULE,
true,
true,
false);
public static final DescriptorInfo DESCRIPTOR_HashedCFp =
new DescriptorInfo("HashedSphericalFingerprint512",
"SphereFp",
DESCRIPTOR_TYPE_MOLECULE,
true,
true,
true); // for the creation of up/down bonds
public static final DescriptorInfo DESCRIPTOR_SkeletonSpheres =
new DescriptorInfo("HashedSkeletonSphereCount1024",
"SkelSpheres",
DESCRIPTOR_TYPE_MOLECULE,
false,
true,
true); // for the creation of up/down bonds
public static final DescriptorInfo DESCRIPTOR_OrganicFunctionalGroups =
new DescriptorInfo("FunctionalGroupTreeCount1024",
"OrgFunctions",
DESCRIPTOR_TYPE_MOLECULE,
false,
false,
true); // for the creation of up/down bonds
public static final DescriptorInfo DESCRIPTOR_CenteredSkeletonFragments =
new DescriptorInfo("CenteredSkeletonFragments",
"CentSkelFrags",
DESCRIPTOR_TYPE_MOLECULE,
false,
true,
true); // for the creation of up/down bonds
public static final DescriptorInfo DESCRIPTOR_TopoPPHistDist =
new DescriptorInfo("TopologicalPharmacophoreHistograms",
"TopPPHist",
DESCRIPTOR_TYPE_MOLECULE,
false,
false,
false);
public static final DescriptorInfo DESCRIPTOR_Flexophore =
new DescriptorInfo("Flexophore",
"Flexophore",
DESCRIPTOR_TYPE_MOLECULE,
false,
false,
false);
public static final DescriptorInfo DESCRIPTOR_FlexophoreV4 =
new DescriptorInfo("FlexophoreV4",
"FlexophoreV4",
DESCRIPTOR_TYPE_MOLECULE,
false,
false,
false);
public static final DescriptorInfo DESCRIPTOR_Flexophore_HighRes =
new DescriptorInfo("FlexophoreHighResolution",
"FlexophoreHighRes",
DESCRIPTOR_TYPE_MOLECULE,
false,
false,
false);
public static final DescriptorInfo DESCRIPTOR_ReactionIndex =
new DescriptorInfo("ReactionIndex",
"RxnIdx",
DESCRIPTOR_TYPE_REACTION,
false,
false,
false);
public static final DescriptorInfo DESCRIPTOR_IntegerVector =
new DescriptorInfo("IntegerVector",
"IntVec",
DESCRIPTOR_TYPE_UNKNOWN,
false,
false,
false);
public static final DescriptorInfo DESCRIPTOR_MAX_COMMON_SUBSTRUCT =
new DescriptorInfo("MaximumCommonSubstructure",
"Structure",
DESCRIPTOR_TYPE_MOLECULE,
false,
true,
false);
public static final DescriptorInfo DESCRIPTOR_SUBSTRUCT_QUERY_IN_BASE =
new DescriptorInfo("SubStructureQueryInBase",
"SSSQinB",
DESCRIPTOR_TYPE_MOLECULE,
false,
false, // ??? TODO check
false);
public static final DescriptorInfo DESCRIPTOR_FULL_FRAGMENT_SET =
new DescriptorInfo("FullFragmentSet",
"FullFragSet",
DescriptorConstants.DESCRIPTOR_TYPE_MOLECULE,
true,
true,
false);
public static final DescriptorInfo DESCRIPTOR_PhysicoChemicalProperties =
new DescriptorInfo("DescriptorPhysicoChemicalProperties",
"PhysChem",
DescriptorConstants.DESCRIPTOR_TYPE_MOLECULE,
false,
false,
false);
public static final DescriptorInfo[] DESCRIPTOR_LIST = {
DESCRIPTOR_FFP512,
DESCRIPTOR_PFP512,
DESCRIPTOR_HashedCFp,
DESCRIPTOR_SkeletonSpheres,
DESCRIPTOR_OrganicFunctionalGroups,
DESCRIPTOR_Flexophore
};
public static final DescriptorInfo[] DESCRIPTOR_EXTENDED_LIST = {
DESCRIPTOR_FFP512,
DESCRIPTOR_PFP512,
DESCRIPTOR_HashedCFp,
DESCRIPTOR_SkeletonSpheres,
DESCRIPTOR_CenteredSkeletonFragments,
DESCRIPTOR_FULL_FRAGMENT_SET,
DESCRIPTOR_MAX_COMMON_SUBSTRUCT,
DESCRIPTOR_SUBSTRUCT_QUERY_IN_BASE,
DESCRIPTOR_TopoPPHistDist,
DESCRIPTOR_OrganicFunctionalGroups,
DESCRIPTOR_Flexophore,
DESCRIPTOR_Flexophore_HighRes,
DESCRIPTOR_ReactionIndex,
DESCRIPTOR_IntegerVector,
DESCRIPTOR_FULL_FRAGMENT_SET,
DESCRIPTOR_PhysicoChemicalProperties
};
}
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