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f8fde2f7d8
* ChemDraw Document and read/write support for the RDKit * Add missing test file * Rev chemdraw version * Rev chemdraw version * Rev chemdraw version for g++11 * Update CMakeLists.txt Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Build chemdraw from an external CMake file * Remove unused platform bigendian check * Revert changes to constants, remove unused ones * Keep the original constant names * Remove __main__ section * Use as much of the ChemDraw CMakeList as possible * Skip installing expat * Rev chemdraw version to fix windows issue * Don't install expat, set the appropriate CHEMDRAW_BUILD definition * resolve windows builds * Fix minimal lib builds * Move ChemDraw document to private header * Move utility functions to ChemDraw namespace * Move ChemDraw to v2 unique ptr api namespace * Make class enum * Switch to camelCase * Response to review * Move ChemDrawToDocument to ChemDraw namespace * Update External/ChemDraw/Wrap/rdChemDraw.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Fix typo * Update External/ChemDraw/Wrap/rdChemDraw.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Add better documentation --------- Co-authored-by: Brian Kelley <bkelley@glysade.com> Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
107 lines
4.0 KiB
C++
107 lines
4.0 KiB
C++
//
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// Copyright (c) 2024, Glysade Inc
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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// nor the names of its contributors may be used to endorse or promote
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// products derived from this software without specific prior written
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// permission.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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//#include "node.h"
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#include "utils.h"
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#include "bracket.h"
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namespace RDKit {
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namespace ChemDraw {
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// This is currently unimplemented waiting on full bracket support in the rdkit
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// or support for expansion inside the RDChemDrawLib
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bool parseBracket(CDXBracketedGroup &bracket, PageData &/*pagedata*/) {
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// Get the contained atoms/bonds in the bracket
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for (auto &attachment : bracket.ContainedObjects()) {
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CDXDatumID childid = (CDXDatumID)attachment.second->GetTag();
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if (childid == kCDXObj_BracketAttachment) {
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CDXBracketAttachment &bracketattachment =
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(CDXBracketAttachment &)(*attachment.second);
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for (auto &bracketdata : bracketattachment.ContainedObjects()) {
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CDXDatumID bracketid = (CDXDatumID)bracketdata.second->GetTag();
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if (bracketid == kCDXObj_CrossingBond) {
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//CDXCrossingBond &crossingbond =
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// (CDXCrossingBond &)(*attachment.second);
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// XX unimplmented crossingbond.m_bondID; // bond that crosses brackets
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// XX unimplmented crossingbond.m_innerAtomID; // atom within brackets
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}
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}
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}
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}
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// SubstanceGroup sgroup;
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switch (bracket.m_usage) {
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case kCDXBracketUsage_Unspecified:
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break;
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case kCDXBracketUsage_Anypolymer:
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break;
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case kCDXBracketUsage_Component:
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break;
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case kCDXBracketUsage_Copolymer:
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break;
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case kCDXBracketUsage_CopolymerAlternating:
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break;
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case kCDXBracketUsage_CopolymerBlock:
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break;
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case kCDXBracketUsage_CopolymerRandom:
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break;
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case kCDXBracketUsage_Crosslink:
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break;
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case kCDXBracketUsage_Generic:
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break;
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case kCDXBracketUsage_Graft:
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break;
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case kCDXBracketUsage_Mer:
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case kCDXBracketUsage_MixtureOrdered:
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break;
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case kCDXBracketUsage_MixtureUnordered:
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break;
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case kCDXBracketUsage_Modification:
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break;
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case kCDXBracketUsage_Monomer: // repeat head-to-tail, head-to-head (check
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// flip)
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break;
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case kCDXBracketUsage_MultipleGroup:
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break;
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case kCDXBracketUsage_MultipleGroupOverride:
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break;
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case kCDXBracketUsage_SRU: // Structural repeating unit, repeat pattern
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// head-to-tail (default) head-to-head (check
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// flip?)
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break;
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case kCDXBracketUsage_Unused1:
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break;
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case kCDXBracketUsage_Unused2:
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break;
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}
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return true;
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}
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}
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} // namespace RDKit
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