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https://github.com/rdkit/rdkit.git
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3a27ca2910
* backup * backup * backup * new testing file * reorder things in the SMILES and SMARTS parser parameters to allow easier struct initialization * add v2 of SmilesMolSupplier v1 is not yet there * add TDTMolSupplier add some very basic tests for v1 suppliers * more progress * all tests passing I think all the suppliers are now moved over * check for maeparser before building the tests * get SWIG builds working * changes in response to review
52 lines
1.3 KiB
C++
52 lines
1.3 KiB
C++
//
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// Copyright (C) 2013-2024 Greg Landrum, NextMove Software,
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// and other RDKit contributors
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <iostream>
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#include <fstream>
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#include <RDGeneral/BadFileException.h>
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#include <GraphMol/FileParsers/MolSupplier.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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namespace RDKit {
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namespace v2 {
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namespace FileParsers {
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PDBMolSupplier::PDBMolSupplier(std::istream *inStream, bool takeOwnership,
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const PDBParserParams ¶ms) {
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dp_inStream = inStream;
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df_owner = takeOwnership;
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d_params = params;
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}
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PDBMolSupplier::PDBMolSupplier(const std::string &fileName,
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const PDBParserParams ¶ms) {
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dp_inStream = openAndCheckStream(fileName);
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df_owner = true;
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d_params = params;
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}
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void PDBMolSupplier::init() {}
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void PDBMolSupplier::reset() {}
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std::unique_ptr<RWMol> PDBMolSupplier::next() {
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return MolFromPDBDataStream(*dp_inStream, d_params);
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}
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bool PDBMolSupplier::atEnd() {
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if (dp_inStream->eof()) {
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return true;
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}
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int ch = dp_inStream->peek();
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return ch == -1;
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}
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} // namespace FileParsers
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} // namespace v2
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} // namespace RDKit
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