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RDKit
Open-source cheminformatics and machine learning.
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Functions | |
bool | fragmentMol (const ROMol &mol, std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > &result, unsigned int maxCuts=3, unsigned int maxCutBonds=20, const std::string &pattern="[#6+0;!$(*=,#[!#6])]!@!=!#[*]") |
bool RDKit::MMPA::fragmentMol | ( | const ROMol & | mol, |
std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > & | result, | ||
unsigned int | maxCuts = 3 , |
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unsigned int | maxCutBonds = 20 , |
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const std::string & | pattern = "[#6+0;!$(*=,#[!#6])]!@!=!#[*]" |
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fragments a Molecule for processing with the Matched Molecular Pairs MMPA algorithm (Hussain et al)
mol | Molecule to fragment |
result | Vector of Core and Sidechain results from the various cuts |
maxCuts | Maximum number of times to cut the molecule to generate fragments. A max cut of 3 will fragment with 1,2 and 3 cuts. |
maxCutBonds | Set the bond limit for determining which molecules to analyze. If a molecule has more than this number of cutabble bonds, ignore. |