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//
//
// Copyright (C) 2020 Schrödinger, LLC
//
// @@ 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.
//
#pragma once
#include <string>
#include <stdexcept>
namespace RDKit {
namespace CIPLabeler {
/**
* Defines a descriptor which can be assigned to an atom to indicate the type of
* chirality (if there is any). Each descriptor defines its general @{link
* Type} which can be useful when comparing centres of different geometry.
*
*/
enum class Descriptor {
NONE, // Unspecified
UNKNOWN,
ns, // Other
/**
* Tetrahedral
*/
R,
S,
r,
s,
/**
* Cis/Trans
*/
seqTrans,
seqCis,
E,
Z,
/* Axial */
M,
P,
m,
p,
SP_4,
TBPY_5,
OC_6
};
static std::string to_string(const Descriptor &desc) {
switch (desc) {
case Descriptor::NONE:
return "NONE";
case Descriptor::UNKNOWN:
return "UNKNOWN";
case Descriptor::ns:
return "ns";
case Descriptor::R:
return "R";
case Descriptor::S:
return "S";
case Descriptor::r:
return "r";
case Descriptor::s:
return "s";
case Descriptor::seqTrans:
return "e";
case Descriptor::seqCis:
return "z";
case Descriptor::E:
return "E";
case Descriptor::Z:
return "Z";
case Descriptor::M:
return "M";
case Descriptor::P:
return "P";
case Descriptor::m:
return "m";
case Descriptor::p:
return "p";
case Descriptor::SP_4:
return "SP_4";
case Descriptor::TBPY_5:
return "TBPY_5";
case Descriptor::OC_6:
return "OC_6";
}
throw std::runtime_error("Unknown descriptor");
}
} // namespace CIPLabeler
} // namespace RDKit
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