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//
// Copyright (C) 2020 Brian P Kelley
//
// @@ 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.
//
#include <RDBoost/python.h>
#include <RDBoost/Wrap.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Deprotect/Deprotect.h>
namespace python = boost::python;
namespace RDKit {
// note: boost::python doesn't support unique_ptr so we convert to shared for
// python.
boost::shared_ptr<ROMol> DeprotectVectWrap(const ROMol &mol,
const python::object &iterable) {
std::vector<Deprotect::DeprotectData> deprotections;
pythonObjectToVect<Deprotect::DeprotectData>(iterable, deprotections);
auto res = Deprotect::deprotect(mol, deprotections);
auto m = boost::shared_ptr<ROMol>(res.get());
res.release();
return m;
}
boost::shared_ptr<ROMol> DeprotectWrap(const ROMol &mol) {
auto res = Deprotect::deprotect(mol, Deprotect::getDeprotections());
auto m = boost::shared_ptr<ROMol>(res.get());
res.release();
return m;
}
//! Make a copy so we don't try and change a const vector
std::vector<Deprotect::DeprotectData> GetDeprotectionsWrap() { return Deprotect::getDeprotections(); }
} // namespace RDKit
struct deprotect_wrap {
static void wrap() {
const char *constructor_doc =
"Construct a new DeprotectData instance.\n"
" >>> reaction_class = \"amine\"\n"
" >>> reaction_smarts = "
"\"[C;R0][C;R0]([C;R0])([O;R0][C;R0](=[O;R0])[NX3;H0,H1:1])C>>[N:1]\"\n"
" >>> abbreviation = \"Boc\"\n"
" >>> full_name = \"tert-butyloxycarbonyl\"\n"
" >>> data = DeprotectData(reaction_class, reaction_smarts, "
"abbreviation, full_name)\n"
" >>> assert data.isValid()\n"
"\n";
const char *deprotect_doc_string =
"DeprotectData class, contains a single deprotection reaction and "
"information\n"
"\n"
" deprotectdata.deprotection_class - functional group being protected\n"
" deprotectdata.reaction_smarts - reaction smarts used for "
"deprotection\n"
" deprotectdata.abbreviation - common abbreviation for the protecting "
"group\n"
" deprotectdata.full_name - full name for the protecting group\n"
"\n"
"\n";
python::class_<std::vector<RDKit::Deprotect::DeprotectData>>("DeprotectDataVect")
.def(
python::vector_indexing_suite<std::vector<RDKit::Deprotect::DeprotectData>>());
python::class_<RDKit::Deprotect::DeprotectData>(
"DeprotectData", deprotect_doc_string,
python::init<std::string, std::string, std::string, std::string>(
constructor_doc))
.def_readonly("deprotection_class",
&RDKit::Deprotect::DeprotectData::deprotection_class)
.def_readonly("full_name", &RDKit::Deprotect::DeprotectData::full_name)
.def_readonly("abbreviation", &RDKit::Deprotect::DeprotectData::abbreviation)
.def_readonly("reaction_smarts", &RDKit::Deprotect::DeprotectData::reaction_smarts)
.def_readonly("example", &RDKit::Deprotect::DeprotectData::example)
.def("isValid", &RDKit::Deprotect::DeprotectData::isValid,
"Returns True if the DeprotectData has a valid reaction");
python::def("GetDeprotections", &RDKit::GetDeprotectionsWrap,
"Return the default list of deprotections");
python::def("Deprotect", &RDKit::DeprotectWrap, python::arg("mol"),
"Return the deprotected version of the molecule.");
python::def("Deprotect", &RDKit::DeprotectVectWrap, python::arg("mol"),
python::arg("deprotections"),
"Given a list of deprotections, return the deprotected version "
"of the molecule.");
}
};
void wrap_deprotect() { deprotect_wrap::wrap(); }
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