/usr/include/rdkit/GraphMol/MolHash/MolHash.h is in librdkit-dev 201503-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 | // $Id$
//
// Copyright (C) 2014 Novartis Institutes for BioMedical Research
//
// @@ 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 <map>
#include <vector>
#include <string>
#include <stdexcept>
#include <boost/cstdint.hpp>
#include "../RDKitBase.h"
namespace RDKit
{
namespace MolHash
{
typedef boost::uint32_t HashCodeType;
HashCodeType generateMoleculeHashCode(const ROMol &mol,
const std::vector<unsigned> *atomsToUse=0,
const std::vector<unsigned> *bondsToUse=0, // ?? listed bonds between/to/from excluded atom(s) ??
const std::vector<boost::uint32_t> *atomCodes =0,
const std::vector<boost::uint32_t> *bondCodes =0);
enum CodeFlags // bitwise flags to combine and compute atom/bond codes
{
CF_NO_LABELS= 0x0000,
CF_ELEMENT = 0x0001,
CF_CHARGE = 0x0002,
CF_VALENCE = 0x0004,
CF_ISOTOPE = 0x0008,
CF_ATOM_CHIRALITY= 0x0010,
CF_ATOM_AROMATIC = 0x0020,
CF_ATOM_ALL = 0x00FF,
CF_BOND_ORDER = 0x0100, // ignore AROMATIZATION if corresponding flag is not specified
CF_BOND_AROMATIZATION = 0x0200,
CF_BOND_TYPE_EXACT = CF_BOND_ORDER | CF_BOND_AROMATIZATION, // exact type value with aromatic
CF_BOND_CHIRALITY = 0x0400, // include bond chirality information into bond code
CF_BOND_IN_RING = 0x0800,
CF_BOND_ALL = 0xFF00,
CF_ALL = 0xFFFF,
};
void fillAtomBondCodes(const ROMol &mol, boost::uint64_t flags // CodeFlags constants combination
, std::vector<boost::uint32_t> *atomCodes // NULL is allowed
, std::vector<boost::uint32_t> *bondCodes); // NULL is allowed
#pragma pack(push,1)
struct HashSet
{
boost::uint16_t Version;
boost::uint16_t Reserved;
boost::uint16_t NumAtoms;
boost::uint16_t NumBonds;
boost::uint32_t FormulaCRC32;
HashCodeType NonChiralAtomsHash;
HashCodeType NonChiralBondsHash;
HashCodeType ChiralAtomsHash;
HashCodeType ChiralBondsHash;
HashCodeType ChiralityHash;
public:
HashSet() { memset(this, 0, sizeof(*this));}
};
#pragma pack(pop)
void generateMoleculeHashSet(const ROMol &mol, HashSet& res,
const std::vector<unsigned> *atomsToUse=0,
const std::vector<unsigned> *bondsToUse=0);
std::string generateMoleculeHashSet(const ROMol &mol,
const std::vector<unsigned> *atomsToUse=0,
const std::vector<unsigned> *bondsToUse=0);
std::string encode(const void* bin, size_t size); // binary data to Base64 encoded string
}}
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