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RDKit
Open-source cheminformatics and machine learning.
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Classes | |
struct | RDKit::CartesianProduct |
iterate through all possible permutations of the rgroups More... | |
Namespaces | |
RDKit | |
Std stuff. | |
Functions | |
double | RDKit::score (const std::vector< size_t > &permutation, const std::vector< std::vector< RGroupMatch >> &matches, const std::set< int > &labels) |