RDKit
Open-source cheminformatics and machine learning.
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Classes | |
struct | RDKit::RGroupDecompositionParameters |
Namespaces | |
namespace | RDKit |
Std stuff. | |
Enumerations | |
enum | RDKit::RGroupLabels { RDKit::IsotopeLabels = 0x01 , RDKit::AtomMapLabels = 0x02 , RDKit::AtomIndexLabels = 0x04 , RDKit::RelabelDuplicateLabels = 0x08 , RDKit::MDLRGroupLabels = 0x10 , RDKit::DummyAtomLabels = 0x20 , RDKit::AutoDetect = 0xFF } |
enum | RDKit::RGroupMatching { RDKit::Greedy = 0x01 , RDKit::GreedyChunks = 0x02 , RDKit::Exhaustive = 0x04 , RDKit::NoSymmetrization = 0x08 , RDKit::GA = 0x10 } |
enum | RDKit::RGroupLabelling { RDKit::AtomMap = 0x01 , RDKit::Isotope = 0x02 , RDKit::MDLRGroup = 0x04 } |
enum | RDKit::RGroupCoreAlignment { RDKit::None = 0x0 , RDKit::NoAlignment = 0x0 , RDKit::MCS = 0x01 } |
enum | RDKit::RGroupScore { RDKit::Match = 0x1 , RDKit::FingerprintVariance = 0x4 } |