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43 lines
1.1 KiB
C++
43 lines
1.1 KiB
C++
// $Id$
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//
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// Copyright (C) 2004 Rational Discovery LLC
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// All Rights Reserved
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//
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#include "TemplEnum.h"
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#include <GraphMol/FileParsers/FileParsers.h>
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using namespace RDKit;
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using namespace TemplateEnum;
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#include <cmath>
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bool feq(double v1, double v2, double tol = 1e-4) {
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return fabs(v1 - v2) <= tol;
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}
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bool feq(RDGeom::Point3D p1, RDGeom::Point3D p2, double tol = 1e-4) {
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return feq(p1.x, p2.x, tol) && feq(p1.y, p2.y, tol) && feq(p1.z, p2.z, tol);
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}
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int main(int argc, const char *argv[]) {
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if (argc < 3) {
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std::cerr
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<< " Usage: simple.exe <template.mol> [attach1.sdf, attach2.sdf, ...]"
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<< std::endl;
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exit(-1);
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}
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std::vector<const char *> fileNames;
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for (int i = 2; i < argc; i++) {
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fileNames.push_back(argv[i]);
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}
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RWMOL_SPTR_VECT library = enumFromFiles(argv[1], fileNames);
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std::cerr << "Created: " << library.size() << " compounds." << std::endl;
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for (int i = 0; i < library.size(); i++) {
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RWMOL_SPTR mol = library[i];
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std::cout << MolToMolBlock(mol.get(), false);
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std::cout << "$$$$" << std::endl;
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}
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exit(0);
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}
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