11 #ifndef _RD_MOLFRAGMENTER_H__
12 #define _RD_MOLFRAGMENTER_H__
18 namespace MolFragmenter {
51 const ROMol &mol,
const std::vector<unsigned int> &bondIndices,
52 bool addDummies =
true,
53 const std::vector<std::pair<unsigned int, unsigned int>> *dummyLabels = 0,
54 const std::vector<Bond::BondType> *bondTypes = 0,
55 std::vector<unsigned int> *nCutsPerAtom = 0);
58 const ROMol &mol,
const std::vector<FragmenterBondType> &bondPatterns,
59 const std::map<unsigned int, ROMOL_SPTR> *atomEnvirons = 0,
60 std::vector<unsigned int> *nCutsPerAtom = 0);
62 const ROMol &mol,
const std::vector<unsigned int> &bondIndices,
63 std::vector<ROMOL_SPTR> &resMols,
unsigned int maxToCut = 1,
64 bool addDummies =
true,
65 const std::vector<std::pair<unsigned int, unsigned int>> *dummyLabels = 0,
66 const std::vector<Bond::BondType> *bondTypes = 0,
67 std::vector<std::vector<unsigned int>> *nCutsPerAtom = 0);
78 std::istream *inStream, std::map<unsigned int, std::string> &defs,
79 const std::string &comment =
"//",
bool validate =
true,
80 std::map<unsigned int, ROMOL_SPTR> *environs = 0);
82 const std::string &str, std::map<unsigned int, std::string> &defs,
83 const std::string &comment =
"//",
bool validate =
true,
84 std::map<unsigned int, ROMOL_SPTR> *environs = 0);
86 std::map<unsigned int, std::string> &defs,
87 std::map<unsigned int, ROMOL_SPTR> *environs = 0);
89 std::istream *inStream,
90 const std::map<unsigned int, std::string> &atomTypes,
91 std::vector<FragmenterBondType> &defs,
const std::string &comment =
"//",
92 bool validate =
true,
bool labelByConnector =
true);
94 const std::string &str,
95 const std::map<unsigned int, std::string> &atomTypes,
96 std::vector<FragmenterBondType> &defs,
const std::string &comment =
"//",
97 bool validate =
true,
bool labelByConnector =
true);
99 std::vector<FragmenterBondType> &defs);