1 // 2 // Copyright (c) 2016, Guillaume GODIN 3 // All rights reserved. 4 // 5 // Redistribution and use in source and binary forms, with or without 6 // modification, are permitted provided that the following conditions are 7 // met: 8 // 9 // * Redistributions of source code must retain the above copyright 10 // notice, this list of conditions and the following disclaimer. 11 // * Redistributions in binary form must reproduce the above 12 // copyright notice, this list of conditions and the following 13 // disclaimer in the documentation and/or other materials provided 14 // with the distribution. 15 // * Neither the name of Institue of Cancer Research. 16 // nor the names of its contributors may be used to endorse or promote 17 // products derived from this software without specific prior written 18 // permission. 19 // 20 // THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS 21 // "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT 22 // LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR 23 // A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT 24 // OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, 25 // SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT 26 // LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, 27 // DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY 28 // THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT 29 // (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 30 // OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 31 // 32 // https://en.wikipedia.org/wiki/Molecular_descriptor 33 // 34 // Created by Guillaume Godin 2016 35 36 #include <RDGeneral/export.h> 37 #ifndef GETAWAYRDKIT_H_SEPT2016 38 #define GETAWAYRDKIT_H_SEPT2016 39 40 #ifdef RDK_BUILD_DESCRIPTORS3D 41 namespace RDKit { 42 class ROMol; 43 namespace Descriptors { 44 const std::string GETAWAYVersion = "1.0.0"; 45 RDKIT_DESCRIPTORS_EXPORT void GETAWAY( 46 const ROMol &, std::vector<double> &res, int confId = -1, 47 unsigned int precision = 2, const std::string &customAtomPropName = ""); 48 } // namespace Descriptors 49 } // namespace RDKit 50 #endif 51 #endif 52