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https://github.com/rdkit/rdkit.git
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e970148830
* minor preparatory refactor
* add test
* add reaction literals
* tests for the new literals
* add runReactant
first steps to making things work
* remove works
* backup
* all current tests passing except bond-order changes
some atom-property copying fixed
* bond changes now work
* handle atomic stereo
* some cleanup and more tests
* docs
* not-working
* add KekulizeIfPossible()
* return a value from KekulizeIfPossible
* Revert "not-working"
This reverts commit 2ebd8a5519.
* add in-place reactions to python wrapper
* simplify deprotection wrapper code
* support in-place deprotection
* changes in response to review
* forgotten change
91 lines
3.1 KiB
C++
91 lines
3.1 KiB
C++
//
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// Copyright (C) 2020-2021 Brian P Kelley, Joann Prescott-Roy and other RDKit
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// 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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#define CATCH_CONFIG_MAIN // This tells Catch to provide a main() - only do
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// this in one cpp file
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#include "catch.hpp"
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/ROMol.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <GraphMol/Deprotect/Deprotect.h>
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#include <boost/algorithm/string.hpp>
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using namespace RDKit;
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using namespace RDKit::Deprotect;
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TEST_CASE("Deprotection basics", "[deprotect]") {
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const auto dps = getDeprotections();
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DeprotectData cp = dps[0];
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CHECK(cp == dps[0]);
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CHECK(dps[0] == cp);
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CHECK(dps[1] != dps[0]);
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}
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TEST_CASE("Standard deprotections", "[deprotect]") {
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SECTION("simple deprotections") {
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auto m = "N(C(=O)OC(C)(C)C)Cc1ccccc1NC(=O)OC(C)(C)C"_smiles;
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auto res = deprotect(*m);
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REQUIRE(res);
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CHECK(MolToSmiles(*res) == "NCc1ccccc1N");
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CHECK(res->getProp<int>("DEPROTECTION_COUNT") == 2);
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std::vector<std::string> expected{"Boc", "Boc"};
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CHECK(res->getProp<std::vector<std::string>>("DEPROTECTIONS") == expected);
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}
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SECTION("test deprotection examples") {
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for (auto &data : getDeprotections()) {
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std::vector<DeprotectData> vect = {data};
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std::vector<std::string> examples;
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boost::split(examples, data.example, boost::is_any_of(">"));
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std::unique_ptr<ROMol> start(SmilesToMol(examples[0]));
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std::unique_ptr<ROMol> end(SmilesToMol(examples[2]));
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// check the one
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auto res = deprotect(*start, vect);
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CHECK(MolToSmiles(*res) == MolToSmiles(*end));
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// check them all
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res = deprotect(*start);
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CHECK(MolToSmiles(*res) == MolToSmiles(*end));
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}
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}
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}
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TEST_CASE("Standard deprotections in place", "[deprotect]") {
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SECTION("simple deprotections") {
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auto m = "N(C(=O)OC(C)(C)C)Cc1ccccc1NC(=O)OC(C)(C)C"_smiles;
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CHECK(deprotectInPlace(*m));
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CHECK(MolToSmiles(*m) == "NCc1ccccc1N");
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CHECK(m->getProp<int>("DEPROTECTION_COUNT") == 2);
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std::vector<std::string> expected{"Boc", "Boc"};
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CHECK(m->getProp<std::vector<std::string>>("DEPROTECTIONS") == expected);
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}
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SECTION("test deprotection examples") {
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for (auto &data : getDeprotections()) {
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std::vector<DeprotectData> vect = {data};
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std::vector<std::string> examples;
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boost::split(examples, data.example, boost::is_any_of(">"));
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std::unique_ptr<RWMol> end(SmilesToMol(examples[2]));
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// check the one
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{
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std::unique_ptr<RWMol> start(SmilesToMol(examples[0]));
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deprotectInPlace(*start, vect);
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CHECK(MolToSmiles(*start) == MolToSmiles(*end));
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}
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// check them all
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{
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std::unique_ptr<RWMol> start(SmilesToMol(examples[0]));
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deprotectInPlace(*start);
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CHECK(MolToSmiles(*start) == MolToSmiles(*end));
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}
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}
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}
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}
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