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72 lines
2.3 KiB
C++
72 lines
2.3 KiB
C++
//
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// Copyright (C) 2020 Greg Landrum and T5 Informatics GmbH
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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 "MolEnumerator.h"
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#include <RDGeneral/Exceptions.h>
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namespace RDKit {
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namespace MolEnumerator {
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namespace {
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//! recursively builds the variations
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void getVariations(size_t level, std::vector<size_t> base,
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std::vector<std::vector<size_t>> &variations,
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const std::vector<size_t> &variationCounts,
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size_t maxToEnumerate, bool doRandom) {
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PRECONDITION(level < variationCounts.size(), "bad recursion");
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for (size_t i = 0; i < variationCounts[level]; ++i) {
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base[level] = i;
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if (level + 1 >= variationCounts.size()) {
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// at the bottom of the recursion
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variations.push_back(base);
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} else {
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getVariations(level + 1, base, variations, variationCounts,
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maxToEnumerate, doRandom);
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}
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if (variations.size() >= maxToEnumerate) return;
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}
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}
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void enumerateVariations(std::vector<std::vector<size_t>> &variations,
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const std::vector<size_t> &variationCounts,
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const MolEnumeratorParams ¶ms) {
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if (params.doRandom) {
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UNDER_CONSTRUCTION("random enumeration not yet supported");
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}
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variations.clear();
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std::vector<size_t> base(variationCounts.size(), 0);
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getVariations(0, base, variations, variationCounts, params.maxToEnumerate,
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params.doRandom);
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}
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} // namespace
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MolBundle enumerate(const ROMol &mol, const MolEnumeratorParams ¶ms) {
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MolBundle res;
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PRECONDITION(params.dp_operation, "no operation set");
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// copy the op since we will modify it:
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auto op = params.dp_operation->copy();
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op->initFromMol(mol);
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auto variationCounts = op->getVariationCounts();
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if (variationCounts.empty()) {
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return res;
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}
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std::vector<std::vector<size_t>> variations;
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enumerateVariations(variations, variationCounts, params);
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for (const auto &variation : variations) {
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auto newMol = (*op)(variation);
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newMol->updatePropertyCache(false);
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res.addMol(ROMOL_SPTR(newMol.release()));
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}
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return res;
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}
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} // namespace MolEnumerator
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} // namespace RDKit
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