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106 lines
3.4 KiB
C++
106 lines
3.4 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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#ifndef RDK_DEPROTECT_LIBRARY
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#define RDK_DEPROTECT_LIBRARY
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#include <RDGeneral/export.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/ChemReactions/Reaction.h>
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#include <string>
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#include <memory>
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namespace RDKit {
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namespace Deprotect {
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/*! Data for Deprotecting molecules
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Deprotects are described as reactions that remove the protecting
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group and leave behind the group being protected.
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Each DeprotectData has the following attributes:
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- <b>deprotection_class</b> functional group being protected (i.e. amine,
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alcohol, ...)
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- <b>reaction_smarts</b> the reaction smarts pattern for removing the
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protecting group
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- <b>abbreviation</b> common abbreviation for the protecting group (Boc,
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Fmoc)
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- <b>full_name</b> full name for the protecting group
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- <b> rxn </b> the reaction itself.
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*/
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struct RDKIT_DEPROTECT_EXPORT DeprotectData {
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std::string deprotection_class;
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std::string reaction_smarts;
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std::string abbreviation;
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std::string full_name;
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std::string example;
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std::shared_ptr<ChemicalReaction>
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rxn; // so much easier than unique_ptr, sigh...
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DeprotectData(std::string deprotection_class,
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const std::string &reaction_smarts, std::string abbreviation,
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std::string full_name, std::string example = "");
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bool operator==(const DeprotectData &other) const {
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return (deprotection_class == other.deprotection_class &&
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full_name == other.full_name &&
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abbreviation == other.abbreviation &&
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reaction_smarts == other.reaction_smarts &&
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isValid() == other.isValid());
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}
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bool operator!=(const DeprotectData &other) const {
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return !(*this == other);
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}
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//! Returns true if the deprotection is valid
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bool isValid() const {
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return rxn.get() != nullptr && rxn->getNumProductTemplates() == 1;
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}
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};
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//! Retrieves the built in list of common deprotections
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RDKIT_DEPROTECT_EXPORT const std::vector<DeprotectData> &getDeprotections();
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//! Deprotect a molecule
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/*!
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The resulting molecule is annotated with the deprotections used (property
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DEPROTECTIONS) and the number of deprotections applied (property
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DEPROTECTIION_COUNT)
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\param mol the molecule to deprotect
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\param deprotections - a vector of deprotections to use, defaults to the
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built in deprotections.
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\return The deprotected form of the input molecule
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*/
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RDKIT_DEPROTECT_EXPORT std::unique_ptr<ROMol> deprotect(
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const ROMol &mol,
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const std::vector<DeprotectData> &deprotections = getDeprotections());
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//! Deprotect a molecule in place
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/*!
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The molecule is annotated with the deprotections used (property
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DEPROTECTIONS) and the number of deprotections applied (property
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DEPROTECTIION_COUNT)
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\param mol the molecule to deprotect
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\param deprotections - a vector of deprotections to use, defaults to the
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built in deprotections.
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\return whether or not the molecule was changed
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*/
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RDKIT_DEPROTECT_EXPORT bool deprotectInPlace(
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RWMol &mol,
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const std::vector<DeprotectData> &deprotections = getDeprotections());
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} // namespace Deprotect
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} // namespace RDKit
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#endif
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