mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
202c863302
* Add deprotection library * Add copyrights * Add dll exports * Fix doc strings, use std::shared_ptr * Changes for Review * clang-format * Fix seg fault and compile issues * Fix namespace issue * Add examples to datastructure and use them for testing * Make the test actually compile and run * Remove greek character
50 lines
1.7 KiB
C++
50 lines
1.7 KiB
C++
//
|
|
// Copyright (C) 2020 Brian P Kelley, Joann Prescott-Roy
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
// This file is part of the RDKit.
|
|
// The contents are covered by the terms of the BSD license
|
|
// which is included in the file license.txt, found at the root
|
|
// of the RDKit source tree.
|
|
//
|
|
#define CATCH_CONFIG_MAIN // This tells Catch to provide a main() - only do
|
|
// this in one cpp file
|
|
#include "catch.hpp"
|
|
|
|
#include <GraphMol/RDKitBase.h>
|
|
#include <GraphMol/ROMol.h>
|
|
#include <GraphMol/SmilesParse/SmilesParse.h>
|
|
#include <GraphMol/SmilesParse/SmilesWrite.h>
|
|
#include <GraphMol/Deprotect/Deprotect.h>
|
|
#include <boost/algorithm/string.hpp>
|
|
|
|
using namespace RDKit;
|
|
using namespace RDKit::Deprotect;
|
|
TEST_CASE("Standard deprotections", "[deprotect]") {
|
|
SECTION("simple deprotections") {
|
|
auto m = "N(C(=O)OC(C)(C)C)Cc1ccccc1NC(=O)OC(C)(C)C"_smiles;
|
|
auto res = deprotect(*m);
|
|
REQUIRE(res);
|
|
CHECK(MolToSmiles(*res) == "NCc1ccccc1N");
|
|
CHECK(res->getProp<int>("DEPROTECTION_COUNT") == 2);
|
|
std::vector<std::string> expected{"Boc", "Boc"};
|
|
CHECK(res->getProp<std::vector<std::string>>("DEPROTECTIONS") == expected);
|
|
}
|
|
SECTION("test deprotection examples") {
|
|
for(auto &data : getDeprotections()) {
|
|
std::vector<DeprotectData> vect = {data};
|
|
std::vector<std::string> examples;
|
|
boost::split(examples, data.example, boost::is_any_of(">"));
|
|
std::unique_ptr<ROMol> start(SmilesToMol(examples[0]));
|
|
std::unique_ptr<ROMol> end(SmilesToMol(examples[2]));
|
|
// check the one
|
|
auto res = deprotect(*start, vect);
|
|
CHECK(MolToSmiles(*res) == MolToSmiles(*end));
|
|
// check them all
|
|
|
|
res = deprotect(*start);
|
|
CHECK(MolToSmiles(*res) == MolToSmiles(*end));
|
|
}
|
|
}
|
|
}
|