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Descriptor.h
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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
RDKit::CIPLabeler::Descriptor
Descriptor
Definition Descriptor.h:25
RDKit::CIPLabeler::Descriptor::s
@ s
RDKit::CIPLabeler::Descriptor::Z
@ Z
RDKit::CIPLabeler::Descriptor::OC_6
@ OC_6
RDKit::CIPLabeler::Descriptor::E
@ E
RDKit::CIPLabeler::Descriptor::P
@ P
RDKit::CIPLabeler::Descriptor::r
@ r
RDKit::CIPLabeler::Descriptor::S
@ S
RDKit::CIPLabeler::Descriptor::M
@ M
RDKit::CIPLabeler::Descriptor::UNKNOWN
@ UNKNOWN
RDKit::CIPLabeler::Descriptor::seqTrans
@ seqTrans
RDKit::CIPLabeler::Descriptor::m
@ m
RDKit::CIPLabeler::Descriptor::SP_4
@ SP_4
RDKit::CIPLabeler::Descriptor::p
@ p
RDKit::CIPLabeler::Descriptor::TBPY_5
@ TBPY_5
RDKit::CIPLabeler::Descriptor::NONE
@ NONE
RDKit::CIPLabeler::Descriptor::R
@ R
RDKit::CIPLabeler::Descriptor::seqCis
@ seqCis
RDKit::CIPLabeler::Descriptor::ns
@ ns
RDKit::CIPLabeler::to_string
static std::string to_string(const Descriptor &desc)
Definition Descriptor.h:54
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372